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Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states
| Title: | Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states |
| Authors: | Mori, Hirotoshi1 Browse this author | | Takeshita, Kouichi2 Browse this author | | Miyoshi, Eisaku3 Browse this author | | Ohta, Nobuhiro4 Browse this author |
| Authors(alt): | 森, 寛敏1 | | 竹下, 幸一2 | | 三好, 永作3 | | 太田, 信廣4 |
| Keywords: | ab initio calculations | | molecular moments | | organic compounds |
| Issue Date: | 14-May-2009 |
| Publisher: | American Institute of Physics |
| Journal Title: | Journal of Chemical Physics |
| Volume: | 130 |
| Issue: | 18 |
| Start Page: | 184311 |
| Publisher DOI: | 10.1063/1.3127245 |
| Abstract: | 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. |
| Rights: | 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 |
| Type: | article |
| URI: | http://hdl.handle.net/2115/38629 |
| Appears in Collections: | 電子科学研究所 (Research Institute for Electronic Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 太田 信廣
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