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On Some Ways of Modifying Semiempirical Quantum Chemical Methods Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Original
Conference International workshop on electronic structure methods for truly large systems: moving the frontiers in quantum chemistry
01-07 Aug 1994 , Braunlage
Journal International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X
Output data Year: 1996, Volume: 58, Number: 2, Pages: 175-184 Pages count : 10 DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V
Tags SCF-MO METHOD; TRANSITION-METAL ORGANOMETALLICS; HYDROGEN-BONDS; MNDO CALCULATIONS; GROUND-STATES; COMPLEXES; ENERGY; PROTON; MODEL; APPROXIMATIONS
Authors Zhidomirov G.M. 1 , Zhanpeisov N.U. 1 , Zilberberg I.L. 1 , Yudanov I.V. 1
Affiliations
1 Institute of Catalysis

Funding (1)

1 International Science Foundation RBH000

Abstract: The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core-electron interaction.
Cite: Zhidomirov G.M. , Zhanpeisov N.U. , Zilberberg I.L. , Yudanov I.V.
On Some Ways of Modifying Semiempirical Quantum Chemical Methods
International Journal of Quantum Chemistry. 1996. V.58. N2. P.175-184. DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
Dates:
Submitted: Nov 29, 1994
Accepted: Mar 21, 1995
Published print: Apr 15, 1996
Published online: Dec 6, 1998
Identifiers:
publication_identifier.wos_identifier_type WOS:A1996UB73600007
publication_identifier.scopus_identifier_type 2-s2.0-0006502579
publication_identifier.rinz_identifier_type 13224106
publication_identifier.accession_number_identifier_type 1996:182746
publication_identifier.chemical_accession_number_identifier_type 124:270764
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