The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method

Yuki Kurashige; Haruyuki Nakano; Yoshihide Nakao; Kimihiko Hirao

doi:10.1016/j.cplett.2004.10.141

The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method

Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, Kimihiko Hirao

Multidisciplinary chemistry

Research output: Contribution to journal › Article › peer-review

55 Citations (Scopus)

Abstract

Multireference Møller-Plesset perturbation theory with complete active space configuration interaction (CASCI-MRMP) is applied to the study of the valence π → π* excited states of all-trans linear polyenes C _2nH _2n+2 (n = 3-14). Our focus was to determine the nature of the four lowest-lying singlet excited states, 21Ag-,11Bu+,11Bu-and31Ag- and their ordering. The ionic 11Bu+ state is the lowest optically allowed excited state, while the covalent 21Ag-,11Bu-and31Ag- states are the optically forbidden states. Theory predicts that the 11Bu- state becomes lower than the 11Bu+ state at n ≥ 7 and that the 31Ag- state also becomes lower than the 11Bu+ state at n ≥ 11.

Original language	English
Pages (from-to)	425-429
Number of pages	5
Journal	Chemical Physics Letters
Volume	400
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.10.141
Publication status	Published - Dec 21 2004

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method",

abstract = "Multireference M{\o}ller-Plesset perturbation theory with complete active space configuration interaction (CASCI-MRMP) is applied to the study of the valence π → π* excited states of all-trans linear polyenes C 2nH 2n+2 (n = 3-14). Our focus was to determine the nature of the four lowest-lying singlet excited states, 21Ag-,11Bu+,11Bu-and31Ag- and their ordering. The ionic 11Bu+ state is the lowest optically allowed excited state, while the covalent 21Ag-,11Bu-and31Ag- states are the optically forbidden states. Theory predicts that the 11Bu- state becomes lower than the 11Bu+ state at n ≥ 7 and that the 31Ag- state also becomes lower than the 11Bu+ state at n ≥ 11.",

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AU - Kurashige, Yuki

AU - Nakano, Haruyuki

AU - Nakao, Yoshihide

AU - Hirao, Kimihiko

PY - 2004/12/21

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AB - Multireference Møller-Plesset perturbation theory with complete active space configuration interaction (CASCI-MRMP) is applied to the study of the valence π → π* excited states of all-trans linear polyenes C 2nH 2n+2 (n = 3-14). Our focus was to determine the nature of the four lowest-lying singlet excited states, 21Ag-,11Bu+,11Bu-and31Ag- and their ordering. The ionic 11Bu+ state is the lowest optically allowed excited state, while the covalent 21Ag-,11Bu-and31Ag- states are the optically forbidden states. Theory predicts that the 11Bu- state becomes lower than the 11Bu+ state at n ≥ 7 and that the 31Ag- state also becomes lower than the 11Bu+ state at n ≥ 11.

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The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method

Abstract

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