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Excited states of all‐trans and 11‐cis retinal: All valence‐electron SCF‐MO‐CI calculations
Author(s) -
Weimann Ludwik J.,
Maggiora Gerald M.,
Blatz Paul E.
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.560090703
Subject(s) - cndo/2 , excited state , dipole , chemistry , atomic physics , polyene , electron , valence electron , singlet state , ground state , valence (chemistry) , configuration interaction , physics , molecule , quantum mechanics , organic chemistry
All valence‐electron (cndo/s) scf‐mo‐ci calculations are carried out on the excited states of a number of conformers of all‐trans and 11‐ cis retinal. Singlet state transition energies, oscillator strengths, polarization directions, and ground and excited state dipole moments are examined, and the relationship of the retinal 1 ππ* states to polyene 1 ππ* states is analyzed. Particular emphasis is given to the nature and location of the cis‐band , and to the relative location of the 1 ππ* and 1 B u states. Several aspects of the electronic structure of triplet states are also examined.