Clusters electronic structures

Bartlett R J 1995 Coupled-cluster theory an overview of recent developments Modern Electronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 1047-131... 

Concelcao J, Laaksonen R T, Wang L S, Guo T, Nordlander P and Smalley R E 1995 Photoelectron spectroscopy of transition metal clusters correlation of valence electronic structure to reactivity Rhys. Rev. B 51 4668... 

Wang L S and Wu H 1998 Probing the electronic structure of transition metal clusters from molecular to bulk-like using photoeieotron spectroscopy Cluster Materials, Advances In Metal and Semiconductor Clusters vo 4, ed M A Duncan (Greenwich JAI Press) p 299... 

Wu H, Desai S R and Wang L S 1996 Electronic structure of small titanium clusters emergence and evolution of the 3d band Phys. Rev. Lett. 76 212... 

Iseda M, Nishio T, Han S Y, Yoshida H, Terasaki A and Kondow T 1997 Electronic structure of vanadium cluster anions as studied by photoeieotron spectroscopy J. Chem. Phys. 106 2182... 

Lee K, Callaway J and Dhar S 1984 Electronic structure of small iron clusters Phys. Rev. B 30 1724... 

Bawendi M G ef a/1990 Electronic structure and photoexcited carrier dynamics in nanometre size CdSe clusters Phys. Rev. Lett. 65 1623... 

In the RISM-SCF theory, the statistical solvent distribution around the solute is determined by the electronic structure of the solute, whereas the electronic strucmre of the solute is influenced by the surrounding solvent distribution. Therefore, the ab initio MO calculation and the RISM equation must be solved in a self-consistent manner. It is noted that SCF (self-consistent field) applies not only to the electronic structure calculation but to the whole system, e.g., a self-consistent treatment of electronic structure and solvent distribution. The MO part of the method can be readily extended to the more sophisticated levels beyond Hartree-Fock (HF), such as configuration interaction (Cl) and coupled cluster (CC). 

The structure of ozone is a well-known pathological case for electronic structure theory. Prior to the QCI and coupled cluster methods, it proved very difficult to model accurately. The following table summarized the results of geometry optimizations of ozone, performed at the MP2, QCISD and QCISD(T) levels using the 6-31G(d) basis set ... 

Silicon cluster reactions are an example of a newly emerging field of research which is very amenable to study with electronic structure methods. This exercise will examine the potential surface for silicon cation reacting with silane (SiH4). Such reactions are central to the growth of large silicon clusters, which occurs by sequential additions of -SiHj ... 

A novel and far-reaching type of isomerism concerns the possibility of valence isomerism between nonclassical (electron-deficient) clusters and classical" organoboron structures. Thus, n-vertexed /do-boranes. have cluster structures... 

Correlations between B NMR chemical shifts and electronic structure in borane and metal-borane clusters 99CCC767. 

In this paper, the electronic structure of disordered Cu-Zn alloys are studied by calculations on models with Cu and Zn atoms distributed randomly on the sites of fee and bcc lattices. Concentrations of 10%, 25%, 50%, 75%, and 90% are used. The lattice spacings are the same for all the bcc models, 5.5 Bohr radii, and for all the fee models, 6.9 Bohr radii. With these lattice constants, the atomic volumes of the atoms are essentially the same in the two different crystal structures. Most of the bcc models contain 432 atoms and the fee models contain 500 atoms. These clusters are periodically reproduced to fill all space. Some of these calculations have been described previously. The test that is used to demonstrate that these clusters are large enough to be self-averaging is to repeat selected calculations with models that have the same concentration but a completely different arrangement of Cu and Zn atoms. We found differences that are quite small, and will be specified below in the discussions of specific properties. 

We have developed a theory that allows to determine the effective cluster interactions for surfaces of disordered alloys. It is based on the selfconsistent electronic structure of surfaces and includes the charge redistribution at the metal/vacuum interface. It can yield effective cluster interactions for any concentration profile and permits to determine the surface concentration profile from first principles in a selfconsistent manner, by... 

H. Basch, M. D. Newton and J. W. Moskowitz, The electronic structure of small nickel atom clusters , J. Chem. Phys. 73 4492 (1980). 

We thank E.S. Giuliano for discussions, suggestions and encouragement. We also acknowledge financial support from Istituto Nazionale di Fisica della Materia (INI, the use of the IBM Power RISC cluster of Centro di Calcolo A. Villari dell Universitlk di Messina (CECUM) and the European HCM Network Ah initio (from electronic structure) calculation of complex processes in materials . 

Electronic structures of transition metal cluster complexes. M. C. Manning and W. C. Trogler, Coord. Chem. Rev., 1981, 38, 89-138 (406). 

The electronic structure of transition metal cluster complexes with weak- and strong-field ligands. G. P. Kostikova and D. V. Korol kov, Russ. Chem. Rev. (Engl. Transl.), 1985,54, 344 (137). 

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