TY - JOUR
T1 - On the origin of a low-lying forbidden transition in polyenes and related molecules
AU - Schulten, K.
AU - Karplus, M.
N1 - Funding Information:
7 Supported in part by National Eye Institute EY00062. $ Parker Fellow 197 I-1972.
PY - 1972/6/1
Y1 - 1972/6/1
N2 - It is demonstrated that the inclusion of double-excited configurations in semi-empirical and a priori calculations of polyenes leads to a significant alteration of the spectrum. In agreement with the recent experiment of Hudson and Kohler, a forbidden (1Ag) state appears below the strongly allowed (1Bu) state.
AB - It is demonstrated that the inclusion of double-excited configurations in semi-empirical and a priori calculations of polyenes leads to a significant alteration of the spectrum. In agreement with the recent experiment of Hudson and Kohler, a forbidden (1Ag) state appears below the strongly allowed (1Bu) state.
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U2 - 10.1016/0009-2614(72)80120-9
DO - 10.1016/0009-2614(72)80120-9
M3 - Article
AN - SCOPUS:3042528708
VL - 14
SP - 305
EP - 309
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3
ER -