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Ab initio quantum chemical calculations of a cluster C 8 H 12
Author(s) -
Timokhina Helen N.,
Ovchinnikov Alexander A.,
Bozhenko Konstantin V.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10191
Subject(s) - ab initio , quantum chemical , cluster (spacecraft) , ground state , ab initio quantum chemistry methods , density functional theory , chemistry , quantum , atomic physics , coupled cluster , computational chemistry , physics , molecular physics , quantum mechanics , molecule , computer science , programming language
Using unrestricted Hartree–Fock–Roothaan approximation and density functional theory on 6‐31G* basis, ab initio calculation cluster C 8 H 12 has been carried out. It was shown as a result of calculations that a ground state for the conformation given is a septet state. This cluster can be used for investigation of the kinematic mechanism of magnetic exchange and magnetic ordering in polyradicals. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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