2004年12月
The pi -> pi* excited states of long linear polyenes studied by the CASCI-MRMP method
CHEMICAL PHYSICS LETTERS
- ,
- ,
- ,
- 巻
- 400
- 号
- 4-6
- 開始ページ
- 425
- 終了ページ
- 429
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1016/j.cplett.2004.10.141
- 出版者・発行元
- ELSEVIER SCIENCE BV
Multireference Moller-Plesset perturbation theory with complete active space configuration interaction (CASCI-MRMP) is applied to the study of the valence pi --> pi* excited states of all-trans linear polyenes C2nH2n+2(n = 3-14). Our focus was to determine the nature of the four lowest-lying singlet excited states, 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-) and 3(1)A(g)(-) and their ordering. The ionic 1(1)B(u)(+) state is the lowest optically allowed excited state, while the covalent 2(1)A(g)(-), 1(1)B(u)(-) and 3(1)A(g)(-) states are the optically forbidden states. Theory predicts that the 1(1)B(u)(-) state becomes lower than the 1(1)B(u)(+) state at n greater than or equal to 7 and that the 3(1)A(g)(-) state also becomes lower than the 1(1)B(u)(+) state at n greater than or equal to (C) 2004 Elsevier B.V. All rights reserved.
- リンク情報
- ID情報
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- DOI : 10.1016/j.cplett.2004.10.141
- ISSN : 0009-2614
- Web of Science ID : WOS:000225906300028