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By R. Khanna, K. Hyun Ko, A. J. Berkovich, J. Hook

"The co-pyrolysis of synthetic polymer polyethylene terephthalate (PET) and agricultural wastes (naturally occurring polymer-macadamia nut shell) was investigated in the temperature range 473K to 1273K using a horizontal furnace with an aim to understand their thermal degradation under isothermal conditions. In-depth characterization of pyrolysis residues was carried out using x-ray diffraction (XRD) and solid state nuclear magnetic resonance (NMR) for carbon structure, and through determination of the concentration of unpaired electrons using electron paramagnetic resonance (EPR). In previous studies, it has been found that PET thermally decomposes ~ 650K-700K, releasing (~80 wt % of initial weight) gaseous products due to random chain scission. In the case of macadamia nut shell, three types of byproduct can be obtained from pyrolysis: char, tar and gaseous products. In the co-pyrolysis of macadamia nut shell with PET in 50-50 wt% ratio, total product weight ratio could be modified with the addition of PET acting as a hydrogen source. This is because a recombination of thermal cracking products of cellulose could be suppressed by hydrogen from PET, which will later lead to an enhancement of tar formation. In addition, pyrolysis around 673K is sufficient for bond cleavage to occur in cellulose and lignin leading to the formation of negatively charged activated carbon with high surface area, providing bonding sites for volatiles evolving from PET. Therefore the co-pyrolysis may be able to enhance the product yield (tar/char/solid carbon residue) along with a reduction in the release of gaseous products. During the co-pyrolysis, temperature was found to have a significant influence on the kinetics of thermal degradation and solid residual by-products after co-pyrolysis.INTRODUCTIONPlastics are being used worldwide in a wide range of applications in the modern society; their usage has resulted in increasingly a massive waste problem. The production of most synthetic plastics requires hydrocarbons that are produced from petrochemicals derived from fossil oil and natural gas, a non-renewable source (Speight 2011). Currently, plastic manufacture utilizes ~4% of world oil and gas production, and it is expected to drive further increases in petroleum demand by 1-2% due to their large volume of manufacture (Hopewell, Dvorak et al. 2009). Landfilling and incineration of plastic waste are the two main routes to plastic waste management (Encinar and González 2008). In Australia, only 10% of waste plastics were recycled in 2006 (White and Hyde 2011). This means that large amount of fossil fuels from plastics has either been simply burned for energy recovery or buried in the ground. There is an urgent need for developing alternative avenues for recycling waste plastics. Our group at UNSW has carried out extensive research on the recycling of waste polymers as carbon resource in steelmaking including slag foaming and carbon dissolution from waste plastics into liquid steel at 1600°C; the effect of basic plastic characteristics such as chemical composition, structure, bonding network etc. was examined (Sahajwalla, Rahman et al. 2009)"

Jan 1, 2012

By Norman A. M Macleod

FOR the past seven years, all flotation at the Britannia mill has been done in Forrester Air-Lift cells. Prior to 1931, the roughing and part of the cleaning operation had been performed in four 21-cell and two 14-cell M.S. machines. The resulting economies in reagent, power, maintenance, and general operating costs, and the increased recovery, more than justified the exclusive use of the Forrester machine. About three years ago, the possibility of still further improving the efficiency of the flotation section was the subject of considerable discussion and experiment. Arising from these experiments, tests were made of the practicability of using a cell of greater depth than that of any pneumatic or mechanically-agitated machine in common use. Cells were constructed with depths of 7 .5 feet, 10 feet, and 15 feet, and, in all cases, a very definite improvement in operation was indicated. The cell now being used in the mill treats from 5,500 to 6,200 tons of dry feed per day. It is 100 ft. long by 5 ft. wide by 8 ft. deep, and has replaced a total length of over 500 feet of standard Forrester machine. The choice of a depth of 8 feet was governed by the type of blower which was available-in this case, a Roots-Connersville blower, driven by a synchronous motor and delivering 6,000 c.f.m. of free air at 4.0 pounds per square inch. At the Chelan Division of the Howe Sound Company, where a new mill was recently built, all flotation is carried on in cells 10 feet deep, with good results.

Jan 1, 1938

By C. Allen, V. Hensel, J. S. Stachulak

"Vale has been actively evaluating new technologies to curtail diesel emissions. This paper discusses the selection, installation, operation, and evaluation of the MANN+HUMMEL SMF®-AR diesel particulate filter system to reduce diesel particulate matter emissions in underground mines. The system uses a sintered metal filter element, an iron fuel-borne catalyst with an onboard dosing system, an electric heater that uses onboard power, and a sensor-based control unit. More than 6,000 h of testing demonstrated that the system represents a breakthrough in the successful control of soot emission from light-duty vehicles with differing soot emission levels, exhaust temperatures, and duty cycles.RÉSUMÉ La compagnie Vale évalue activement de nouvelles technologies pour réduire les émissions de diesel. Le présent article discute du choix, de l’installation, du fonctionnement et de l’évaluation du système MANN+HUMMEL SMFMD-AR de filtrage des particules de diesel pour réduire les émissions de particules de diesel dans les mines souterraines. Le système utilise un élément filtrant en métal fritté, un catalyseur à base de fer dans le carburant avec un système de dosage intégré, un élément de chauffage électrique qui utilise l’alimentation incorporée et une unité de contrôle avec un capteur. Plus de 6 000 heures d’essais ont démontré que le système représente une avancée pour réussir à contrôler les émissions de suie des véhicules légers avec différents niveaux d’émission de suie, différentes températures d’échappement et différents cycles opératoires."

Jan 1, 2015

By W. A. Lang

"IntroductionCARBONIZATION, gasification, and chemical utilization of coal are interrelated topics, which makes it difficult to review one without indicating its connection with the others. Hence, in Progress in Coal Technology, Series No. 5: Carbonization, reference was made to gaseous products recovered in the carbonization of coal, and .to a number of chemicals made from the tars, light oils, and ammoniacal liquors which are by-products of coal carbonization.In this, the sixth paper in the review series, prime consideration will be given to the complete gasification of coal to give a fuel for domestic industrial, or power purposes and a synthesis gas suitable for the manufacture of gasoline, Diesel oil, and chemicals. The hydrogenation of coal, an alternative source of liquid fuels and of chemicals, will be reviewed, as will be a number of processes for •the recovery of chemical products from coal by extraction and chemical treatment."

Jan 1, 1952

By M. Sengupta, A. A. de Gast

"With rapid deterioration in the urban environment caused by air pollution, the possibility of chemical reaction between dimension stone and the industrial waste gases present in the ambient atmosphere remains. The chemical reaction can cause expensive damage to building stone; it is essential that a stone evaluation for use in construction should assess the possibility of this type of decay. This paper endeavours to develop testing procedures for evaluating stone decay in polluted environments. Such tests can accompany other standard tests used in dimension- stone evaluation."

Jan 1, 1972

By A. Zhecheva

A commercial titanium alloy Ti-6Al-2Sn-4Zr-2Mo has been gas nitrided in this work, in pure nitrogen atmosphere in order to improve its surface properties. The nitriding was performed at two different temperatures, 950 and 1050°C, and for different periods of time. The influence of the initial surface roughness on the diffusion process and on the surface properties of this material was studied. The influence of the processing parameters of gas nitriding on the surface roughness, phase modifications and the microstructure of the nitrided layers has been analyzed using atomic force microscopy (AFM), X-ray diffraction and optical microscopy. Microhardness profiles were obtained on cross-sections of the samples after gas nitriding applying a Knoop indenter.

Jan 1, 2004

By C. S. Parsons

Custom milling-plants have been operated successfully for a great many years on this continent. One of the outstanding examples in the United States is the Golden Cycle mill at Colorado Springs, which mills the gold-telluride ores from the Cripple Creek district. In eastern Canada, the Northern Custom Concentrators, Limited, at Cobalt, successfully treated the cobalt-silver ores of that area for a number of years. Flotation plants have entered the custom field in the past few years. The building of flotation concentrators to treat ores on a custom basis indicates the advance which has been made in flotation. In fact, three years ago it was considered almost impossible to treat successfully a mixture of miscellaneous ores by flotation. The methods used at that time were considered so delicate that any change, even in a single ore, would usually result in decreasing the effectiveness of the separation. Today we find four large custom flotation plants in the United States and one in Canada for treating complex lead-zinc ores from many different localities. The advent of these mills was brought about by the serious problem confronting the lead-smelting plants due to increasing amounts of zinc in the ores presented for treatment. It was necessary to penalize the mines shipping high-zinc ores. The penalty is justified, because high zinc in the lead blast-furnace charge not only decreases the tonnage of the furnace but increases the amount of flux necessary, as well as increasing the metal loss in the slag. It has been estimated that in the Salt Lake valley alone, 75,000,000 pounds of zinc was lost in the slag-dumps from the operations of three large lead blast-furnace plants. It has also been estimated that $150,000 worth of additional flux was required to slag this zinc. It was to avoid at least a part of this wste and to help maintain an ore supply that custom flotation concentrators were built by the smelters.

Jan 1, 1928

By André Piché

"Over the last ten years, several developments have been undertaken to conceive a machine capable of carrying out simultaneously all the mining tasks in hard rock deposits: cutting, mucking, hauling, ground support and dust control.The main advantages of continuous mining over conventional drill and blast is the elimination of the cyclical nature of the actual methods. Other advantages sought are improved stability of mine openings, higher productivity, lower costs, and a cleaner and safer mining environment. Noranda has con-tributed to these developments in a major way. As a member of HDRK, Noranda participated in the development of two mechanical continuous mining machines; the TM60 and the Wirth. Noranda also undertook a development of its own based on the utilization of electricity to break rock. This technology is called plasma blasting (PBT). The concept of plasma blasting is illustrated in Figure 1.When the operating voltage is reached (18kV), the energy is released through a high current switch (500k A) into a coaxial powercable. It is then delivered to the tip of an electrode inserted into a drill hole which is filled with an electrolyte (water). When the energy reaches the electrolyte, it is instantaneously transformed into a high temperature, high pres-sure plasma that produces a shock wave capable of breaking rock(1).After initial testing of the plasma blasting technology in the lab and in the feld, two experimental platforms were constructed. The first one, a test bench, was erected at the Noranda Technology Centre in Pointe Claire, Quebec.(2)The second one is a rock breaker prototype based on a standard diesel-powered carrier (Fig. 2). Each platform was equipped with a 300 kJ pulsed-power module.In 1993, the rock breaker prototype was used for an extensive series of tests in the field. During that campaign, over 700 oversized boulders were blasted. The results of the tests demonstrated that more durable components for PBT were needed. The test bench was then used to successfully develop and test long-lasting components (probe, switch, cable, connector) that can be adapted to industrial platforms leading to the commercialization of the technology."

Jan 1, 1996

By James Kear, Romain Prioul, Robert G. Jeffrey, Andrew P. Bunger, Dimitry Chuprakov

"Unconventional gas and geothermal reservoirs are typically naturally fractured and therefore the challenging problem of hydraulic fracture (HF) growth through naturally fractured rocks is an important issue especially for the development of accurate predictive HF models. This paper presents results from laboratory experiments in which HFs have been created in both sandstone and crystalline (gabbronorite) rock specimens such that they impinge either orthogonally or at an oblique angle on an unbonded, machined frictional interface. Depending on the conditions of each experiment, the fractures either cross or are blunted at the interface. The growth behavior was ascertained for these experiments based on a synthesis of the injection pressure record, active ultrasound monitoring, and direct post-experiment inspection of fractured specimens. From these experiments we observe: 1) A contrast between direct crossing and crossing with an offset for orthogonal and oblique intersection, respectively, 2) Apparent independence of crossing/blunting behavior on the friction coefficient for orthogonal intersection, 3) Dependence of the stresses required to promote crossing on the intersection angle between the HF and NF, 4) Existence of cases in which the hydraulic fracture crosses but then essentially ceases propagation such that all fluid is diverted to the interface. INTRODUCTIONHydraulic fracturing is a vital technology used to increase the productivity of oil, gas, and geothermal wells. Predicting hydraulic fracture (HF) growth is, in turn, critical to design of hydraulic fractures that grow to the desired length, accept the desired amount of proppant, and remain contained in the reservoir without unwanted height growth into surrounding layers (e.g. Economides and Nolte, 2000). The importance of HF modeling has prompted 6 decades of research during which simulators have become more efficient, more accurate, and have addressed a growing range of complexities (see review of e.g. Adachi et al., 2007).One of these complexities is the interaction between HFs and mechanical discontinuities such as natural fractures (NFs). Efforts in this area have been mainly driven by development of unconventional (i.e. low permeability) oil and gas resources because essentially all viable low permeability reservoirs, including shale gas/oil reservoirs, are naturally fractured to some degree (King, 2010). One of the most important questions for developing effective HF stimulation strategies in these reservoirs is whether the hydraulic fracture(s) is/are expected to be single-stranded or whether interaction with the NFs will lead to network-like growth. The basic building block for numerical simulators that can address this question (such as Kresse et al., 2013 and Weng et al., 2014) is whether an HF that intersects an NF will cross the NF or whether its growth will be captured by the NF so that additional fluid injection pressurizes the NF but does not generate ongoing growth of a new HF. These scenarios, including subcategories such as crossing with an offset, have been recognized for several decades (Daneshy, 1974; Warpinski and Teufel, 1987, and as recently reviewed and expanded by Chuprakov et al., 2013)."

Jan 1, 2015

By I. Donohue, M. Pearson, E. Barrette

"This paper presents the technique and benefits of the finite element approach for designing the refractory lining in pressure oxidation autoclaves. One-dimensional equations are used to develop an initial refractory design. ANSYS Parametric Design Language (APDL) scripts are then used to build and analyse a more accurate three-dimensional finite element model to verify the refractory thickness, determine weld overlay requirements, and assess mechanical stability. The APDL scripts provide a cost effective means to quickly evaluate various boundary conditions and multiple designs to determine the optimal lining configuration and nozzle layout.INTRODUCTIONNew ore processing facilities demand increased capacity, requiring hydrometallurgy processes that have larger reactor vessels operating at higher pressure and temperature. Many pressure hydrometallurgy operations require vessels with an impermeable membrane and one or more courses of refractory or ceramic brick. The membrane provides corrosion protection for the vessel shell and the brick provides thermal protection for the membrane. Designing a refractory lining with an economic service life as a thermal barrier requires the refractory to be erosion resistant, chemically compatible with the process fluid, and mechanically stable. A fundamental understanding of the factors affecting the lining system is essential as designs move further away from the industry’s experience base.During basic engineering the refractory lining design is developed using one dimensional cylindrical conduction equations for heat transfer and classical hoop stress-strain relationships for determining mechanical stability. The results of the thermal calculations specify the refractory thickness that should prevent the membrane temperature from exceeding the design limit. Mechanical stability of the lining is determined by examining the sensitivity of lining stability with respect to various parameters. There are three criteria that must be satisfied to conclude mechanical lining stability:"

Jan 1, 2012

By D. A. Sloan

THE Young Davidson mine is of particular interest because of the extremely low costs and also because of the novel method devised for pillar recovery. The outstanding feature of the mining system is its simplicity and regularity. The successful operation of this property was de-finitely assured by the rise in price of gold in 1934. The mine is situated in the southeastern part of Powell township, about forty-five miles southeast of Timmins, Ontario. The local town, two miles distant, in Matachewan, which is twenty-five miles northwest of Elk Lake, the terminus of a branch line of the Temiskaming and Northern Ontario railway. Mining is confined to one of a group of five claims. The ore occurs in a body of syen.ite porphyry which is intruded along a contact of Timiskaming conglomerates with Keewatin altered ruffs and greenstones. This intrusion extends in a north-easterly direction from Davidson creek for 3,300 feet, of which length 700 feet lies within the Matachewan Consolidated property. The maximum width of the mass is 700 feet; it tapers off as it extends east-ward. The Orebody.-The syenite porphyry is of three types, probably all differentiates of the same magma, but only one of them is gold bearing. This is a cherry-red, coarsely crystalline type which forms the central part of the mass. It is more brittle and more fractured than the others, and consequently has allowed easier access to the gold-bearing solutions. The gold has been brought in by a branching system of quartz veins and along minute fractures. It is mainly in the form of very fine 'free' gold, but also occurs in pyrite, which is the chief metallic mineral.

Jan 1, 1942

By A. Luckita, A. Samtani, R. Barus, J. R. Donald, J. Syarifuddin

In conventional Rotary Kiln-Electric Furnace (RK-EF) laterite nickel processing, management of dust continues to be problematic. A more efficient processing of dust represents an opportunity for energy efficiency, increased production, and productivity. PT International Nickel Indonesia (PTI), together with Vale Base Metals Technology Development (VBMTD), has successfully developed and implemented a novel flowsheet enhancement that capitalizes on these opportunities. In the novel flowsheet, the dust recycle stream is moved forward in the RK-EF laterite nickel smelting process. The dust is injected into the kiln's main burner, as opposed to being recycled to the dryers. A similar treatment of dust is commonly practiced in the cement industry; however, application to nickel smelters has not been fully developed to date. This paper describes this dust insufflation technology, the process through which it was developed for laterite nickel processing, and summarizes the lessons learned. A key conclusion is that successful new technology development requires a multi-disciplinary team involving members from research and development, study management, engineering consulting firms, project implementation management, process technology and operations.

Jan 1, 2011

By C. Joulian, A. G. Guézennec, A. Chmielarz, Y. Ménard, M. Hanke, P. d’Hugues

"The copper concentrate used in this study is produced by flotation of a black shale organic rich ore. This resource is a carbonate-rich, polymineral concentrate. In the last 5-6 years, ore characteristics changed and the concentrate grades degraded. This study evaluated bioleaching of the concentrate in stirred tank reactors as an alternative to the pyrometallurgical technology that is currently applied, and which may no longer be feasible in future given the concentrate chemistry.The first part of the study focused on testing non-traditional operating conditions during continuous bioleaching experiments: high solids concentration (> 20% solids), reduced agitation and aeration rates. For the same residence time, bioleaching performance at high solids loading (25%) was the same as that reached during previous bioleaching experiments at 15% solids. No mixing or microbial issues were encountered. The bacterial consortium used in the experiments demonstrated a high copper tolerance.The second part of the study was devoted to technology development for metal recovery from copper bearing solutions obtained during bioleaching experiments. Due to the high copper concentration of the leachate, solvent extraction prior to electrowinning was not necessary. After iron removal, high quality copper cathodes (morphology and composition) were obtained from the PLS by electrowinning."

Jan 1, 2014

"In numerous meetings, conferences and discussions over the past year, the Conference Board of Canada has been impressed with the efforts of Canadian organizations to improve their competitive position. The attempt should be made to try to pull together and synthesize what has been heard. The topic of this paper, however, is even more daunting. The task is not only to analyze and discuss what is happening now, but also to look into the future—to the year 2000.The future seems to have an endless capacity for surprises, often unpleasant. This is one of the lessons learned in the twentieth century, particularly over the last 15 or so years.This paper covers three areas of managing in a changing com¬petitive environment: (1) the major global and domestic trends that will influence the ways in which Canadian organizations are managed (2) how Canadian companies are responding or will need to respond to these trends; and (3) the implications of the preced¬ing for human resource management and human resource professionals."

Jan 1, 1991

By P. Morissette

Passive monitoring of support performance during rockbursts was conducted at three deep underground mines. A comprehensive database was constructed of 172 seismic events and the associated damage to support systems at 266 mine locations from January 2000 to September 2012. The majority of pertinent information was obtained through seismic system records and on-site field assessments. This work assesses the quality of collected information and evaluates the dynamic-load demand on support systems in seismically active mines.

Aug 1, 2013

By L. Szecowka, M. Poskart, Siwka M. . J.

Oxides of nitrogen, created during combustion, are the most hazardous components of atmospheric pollution. However, it is possible to limit the negative influence of hazardous components on the natural environment. An experimental appartatus was built to determine the influence of the following "primary methods" on the reduction in concentration of NOx: air staging, reburning and flue gas recirculation. The influence of the simultaneous usage of the primary methods on reduction in NOx emissions was also examined. A significant increase in the efficiency of NOx reduction was achieved in two cases.

Jan 1, 2004

By J. R. Welsh, D. J. Palmer, O. M. G. Newman

"The use of calcine for selective zinc precipitation requires specialist knowledge to achieve satisfactory flowsheet design. Calcine from the bed of a fluid roaster is preferred, and factors such as the size distribution of ground calcine, the stoichiometric ratio of the calcine precipitant to the initial dissolved zinc concentration and the moisture content of the resultant filter cake are parameters which require critical attention. Extensive testing in a fully-integrated electrolytic zinc plant pilot plant has demonstrated that properly designed selective zinc precipitation plants using calcine as the precipitant are reliable operating units.The advantages of using calcine instead of limestone for selective zinc precipitation include a decreased cost of reagents, as well as avoiding the formation of by-product gypsum.Process simulation modelling has demonstrated that the use of calcine in this context has widespread application in the design of zinc plants with superior impurity and water balance control characteristics. A particularly powerful approach involves closed circuit washing. In this mode, filtrate from the selective zinc precipitation step is used to wash a zinc plant residue such as jarosite, and the resulting filtrate is returned to the selective zinc precipitation section. IntroductionThe Selective Zinc Precipitation (SZP) Process, developed and patented by the Electrolytic Zinc Company of Australasia Limited (EZ) may be used to achieve simultaneously, water balance and impurity control in an electrolytic zinc plantO,2). Impurities which may be controlled by the SZP process include chlorine, magnesium, manganese, potassium and sodium.In the SZP process, basic zinc sulphate is precipitated from a zinc sulphate solution by either limestone, lime or a compound containing zinc oxide, usually calcined zinc sulphide concentrate (calcine) or alternatively zinc oxide fume .The solids containing basic zinc sulphate are separated, typically, by filtration and returned to the zinc plant circuit as a neutralizing agent. The zinc depleted solution can either be discarded, or used to wash residues, thereby achieving water balance and impurity control (Fig. I)."

Jan 1, 1988

By D. Auerswald, M. Kotze, V. Yahorava, T. Udayar

Uranium can be recovered from lower grade uranium ores (<800 mg/kg U3O8), leach residues, and waste dumps cost-effectively via resin-in-pulp (RIP). Using this technology, no solid/liquid separation or washing of the leach residues are required. Furthermore, the uranium recovery can be higher than with conventional methods. RIP technologies have, however, been perceived negatively due to concerns around potential resin fouling and losses. This paper highlights the advancements made in RIP and discusses a number of potential applications where the technology could deliver economic and consequential environmental benefits by reducing the uranium levels in the waste.

Jan 1, 2014

By L. M. Wang, G. P. Jiang, Y. Jiang, Liao. W. S.

ABSTRACT The authors measured porosities and permeabilities for cores from a low-permeability sandstone uranium deposit in Inner Mongolia. Features studied included fine pore structure, mineral composition, cation exchange capacity, granule appearance, and cementing features. In general, grading of the grains was relatively poor, which decreased the radii of the pore channels. The pore throat distribution was significantly heterogeneous. Pore channels ranged from small to large, but the lack of large pore channels led to low permeability. Cementation by calcite and clays, including montmorillonite, chlorite, and kaolinite, resulted in pore channel narrowing, further decreasing the permeability of the formation.

Jan 1, 2014

By Fernando Canales

In the last decade a great dealt of attention has been paid to the chemistry of polynuclear gold derivatives with a central heteroatom, not only from the experimental and structural but also from the theoretical standpoint (1). Interesting hypercoordinated species of the type [C(AuPR3)5]+, [C(AuPR3)6]2+, [N(AuPR3)5]2+, [P(AuPR3)5]2+ and [P(AuPR3)6]3+ have been described (2), apart from other complexes with more conventional stoichiometry, and all have in common the presence of gold-gold interactions of ca. 3 Å. Usually, the chemistry of the first row elements of the p-block is known to follow classical rules of bonding, and only in cases of extreme electron-deficiency has the traditional electron count to be reconsidered to account for special types of molecular or solid state structures. Many of these heteroatomcentered complexes are electron-deficient and the gold-gold interactions provide a significant contribution to their stability. The attraction between these closed-shell systems has recently captured the attention in inorganic and organometallic chemistry (1). P. Pyykkö has summarized the available theoretical and experimental evidence of intra- and inter-molecular interactions between heavy metal atoms, such as Au(I) (3). In general, when heavy metals are involved in such interaction, the closed-shell attractions are of metallophilic or van der Waals type, as has been found for d8, d10 coinage-metals, and d10s2 centers. Experimental evidence for the aurophilic Au(I)???Au(I) attraction is available from crystallography, NMR and Raman spectroscopies, and optical spectroscopic measurements of the interaction strength (4). It is manifested in molecular conformations with relatively close Au???Au interactions of ca. 3 Å, whose strength has been estimated at ca. 25-50 kJ/mol (5). These attractions are weaker than most covalent or ionic bonds, but stronger than other van der Waals bonds and comparable in strength to typical hydrogen bonds. The phenomenon cannot be satisfactorily explained by classical theories such as hybridization (3). From a theoretical point of view, the attractions close to equilibrium distances are caused by dispersive interactions together with relativistic effects (6). The attractive contributions are dominated by pair-excitations from the heavy metal, such as gold, strengthened by relativistic effects. In all the cases where there are inter- or intramolecular metal-metal attractions, the correlation effects are essential; if they are omitted, at the Hartree-Fock (HF) level, repulsive interactions are obtained (6). Hence, it is necessary to use at least second-order Møller-Plesset level (MP2) methods for the dispersive forces, which are included in the electronic correlation effects (7).

Oct 1, 2003