Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states

Mori, Hirotoshi; Takeshita, Kouichi; Miyoshi, Eisaku et al.

Journal of Chemical Physics, 2009, 130(18), 184311

Permalink : https://hdl.handle.net/2115/38629

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アクセス権
open access
URI
https://hdl.handle.net/2115/38629
タイトル
Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states
著者
Mori, Hirotoshi ; Takeshita, Kouichi ; Miyoshi, Eisaku ; Ohta, Nobuhiro
著者名
Mori, Hirotoshi
森, 寛敏
著者名
Takeshita, Kouichi
竹下, 幸一
著者名
Miyoshi, Eisaku
三好, 永作
著者名
Ohta, Nobuhiro
太田, 信廣
言語
英語
キーワード
ab initio calculations
molecular moments
organic compounds
発行日
2009-05-14
出版者
American Institute of Physics
収録物名
Journal of Chemical Physics
巻(号)
130(18)
ページ
184311
抄録
Ab initio calculations at the level of CASPT2 with Dunning's correlation consistent cc-pVXZ (X=D, T, Q) basis sets have been carried out for pyrimidine, quinoxaline, phthalazine, and their substituted compounds to find candidates that show a change in the direction of the electric dipole moment for the S0 → S1 transition. The present calculations reveal that 6,7-difluorophthalazine and 6,7-dichlorophthalazine are strong candidates having a large and clear change in the direction of the electric dipole moment on the S0 → S1 transition. © 2009 American Institute of Physics.
資源タイプ
学術雑誌論文
出版タイプ
Version of Record
権利情報
Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 130, 184311 (2009) and may be found at http://dx.doi.org/10.1063/1.3127245
PISSN
0021-9606
関連情報 (isIdenticalTo)
出版社版DOI
https://doi.org/10.1063/1.3127245