Extension of SINDO1 to transition metal compounds
作者:
Jian Li,
Paulo Correa De Mello,
Karl Jug,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1992)
卷期:
Volume 13,
issue 1
页码: 85-92
ISSN:0192-8651
年代: 1992
DOI:10.1002/jcc.540130111
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractThe semiempirical MO method SINDO1, originally suitable for first‐ and second‐row atoms, is extended to transition metals from scandium to zinc. The core Hamiltonian elements in a symmetrically orthogonalized atomic orbital (OAO) basis set are modified and the parameters are optimized to reproduce the experimental geometries, heats of formation, and ionization potentials. An application of the method to a selected number of molecules, as well as a comparison between calculated and experimental data is repor
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