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Extension of SINDO1 to transition metal compounds
Author(s) -
Li Jian,
De Mello Paulo Correa,
Jug Karl
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130111
Subject(s) - scandium , transition metal , hamiltonian (control theory) , extension (predicate logic) , ionization , basis set , chemistry , computational chemistry , molecule , ionization energy , atomic physics , thermodynamics , physics , inorganic chemistry , mathematics , computer science , density functional theory , organic chemistry , ion , mathematical optimization , programming language , catalysis
The 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 reported.