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A comparative calculation on excited state energies of some conjugated hydrocarbons
Author(s) -
Mukherjee Debashis
Publication year - 1974
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.560080211
Subject(s) - configuration interaction , conjugated system , excited state , open shell , chemistry , singlet state , atomic physics , atomic orbital , triplet state , conjugate , computational chemistry , molecular physics , physics , quantum mechanics , electron , organic chemistry , mathematics , mathematical analysis , polymer
The energies of the single‐configuration lowest π – π* singlet and triplet states of some conjugated hydrocarbons have been calculated by the MC‐SCF method using the conjugate‐gradient technique of minimisation. The results are compared with those calculated by other methods currently in use, like (a) single‐configuration calculation with V N −1 potential for virtual orbitals; (b) CI calculation involving singly excited states; and (c) TDHF method. It has been concluded that the results for the MC‐SCF method are very good, considering that only a single open‐shell configuration is involved.