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- W2036080202 abstract "The modern state of electronic structure calculations for coordination compounds of non-transition, transition and heavy elements is reviewed. The application of calculations for quantum chemical studies of bonding problems and for the interpretation of molecular properties [e g charge distnbutions dipole moments, ionization potentials (validity of Koopmans' theorem)], is discussed. Modern quantum chemistry methods, and among them various schemes of the MO LCAO SCF theory (exact non empirical and approximate non empirical methods including neglect of atomic orbitals overlap as well as semi-empirical methods), are considered. Along with this traditional treatment of problems m quantum chemistry the possibilities and the perspectives of alternative approaches to molecular electronic structure studies, such as the scattered wave method, are described briefly. The consideration of modern quantum chemistry calculations is illustrated with examples taken from the literature and with the authors' own results. SOME REMARKS ON MOLECULAR ORBITAL THEORY The molecular orbital method has now become a generally accepted basis for dealing with the electronic structure of coordination compounds It is not only the most common calculation method used in quantum chemistry but also the language for discussing the results of experimental studies of the physical properties, structure and bonding of molecules The starting point of the MO method is the one-electron approximation based on the concept of 'molecular orbitals which describe the behaviour of each electron in the effective field determined by the atomic nuclei and other electrons of the molecule There are several calculation schemes using the MO method1." @default.
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- W2036080202 title "Modern state of molecular orbital calculations for coordination compounds" @default.
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- W2036080202 doi "https://doi.org/10.1351/pac197438030391" @default.
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