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Ab initio surfaces of singlet and triplet methylene
Author(s) -
Alexander S. A.,
Mcdonald Carol,
Matsen F. A.
Publication year - 2009
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.560240845
Subject(s) - singlet state , methylene , ab initio , triplet state , singlet fission , computational chemistry , ab initio quantum chemistry methods , chemistry , molecular physics , photochemistry , physics , atomic physics , molecule , excited state , organic chemistry
Ab initio minimum energy hypersurfaces of singlet and triplet methylene (CH 2 ) are examined using SCSCF. SCSCF + CI, and MCSCF methods with a double‐zeta plus polarization basis.