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The spin degeneracy problem in the AMO method
Author(s) -
Tamir Ilana,
Pauncz Ruben
Publication year - 1968
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.560020402
Subject(s) - fulvene , degeneracy (biology) , singlet state , spin (aerodynamics) , ground state , ring (chemistry) , benzene , spin states , physics , function (biology) , computational chemistry , atomic physics , chemistry , thermodynamics , excited state , photochemistry , bioinformatics , organic chemistry , biology , evolutionary biology
The use of different spin functions in the AMO method was investigated for benzene, the ring of six H atoms, and fulvene. The additional improvement in the energy obtained by the use of a linear combination of different spin functions is quite small for the singlet ground state. It is pointed out that there are great differences in energy between functions having the same spatial function but different spin functions.