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This article is cited in 11 scientific papers (total in 11 papers)
Semi-empirical Quantum-mechanical Methods for the Calculation of Molecular Geometry and Conformational Energies
V. G. Dashevskii A. N. Nesmeyanov Institute of Organoelement Compounds, USSR Academy of Sciences, Moscow
Abstract:
The LCAO–MO approximation is considered in the Hartree–Fock problem for many-electron systems, and Roothaan's equations are given, various "simplifications" of which form the foundation for most current semi-empirical methods for calculating the electronic structure of polyatomic molecules. Accounts are given of the most popular semi-empirical schemes enabling the geometry of a molecule to be predicted and several related properties – conformational energies, barriers to internal rotation, and energies of formation – to be calculated. The possibilities and limits of application of these methods are discussed. A list of 171 references is included.
Citation:
V. G. Dashevskii, “Semi-empirical Quantum-mechanical Methods for the Calculation of Molecular Geometry and Conformational Energies”, Usp. Khim., 42:12 (1973), 2097–2129; Russian Chem. Reviews, 42:12 (1973), 969–985
Linking options:
https://www.mathnet.ru/eng/rcr2672https://doi.org/10.1070/RC1973v042n12ABEH002778 https://www.mathnet.ru/eng/rcr/v42/i12/p2097
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