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Bonding in Metal Atom Cluster Compounds from the d ‐Orbital Overlap Model to SCF‐Xα‐SW Calculations
Author(s) -
Bursten Bruce E.,
Cotton F. Albert,
Stanley George G.
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000013
Subject(s) - chemistry , cluster (spacecraft) , atom (system on chip) , electronic structure , metal , relativistic quantum chemistry , coupled cluster , molecular orbital , spectral line , hartree–fock method , computational chemistry , atomic physics , molecule , quantum mechanics , physics , organic chemistry , computer science , embedded system , programming language
This paper gives a survey of results pertaining to the electronic structures of metal atom cluster compounds. The development of progressively more complete and accurate calculations, from the simple d ‐orbital overlap model of Cotton and Haas (1964) through approximate Hartree–Fock (Fenske–Hall) calculations to recent SCF‐Xα‐SW calculations incorporating corrections for relativistic effects. It is shown that the qualitative essentials of the bonding are apparent even in the simplest treatment but that the more sophisticated methods are required to interpret spectra and other experimental data quantitatively.