Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Yang, Ling | en_US |
dc.contributor.author | Zhu, Chaoyuan | en_US |
dc.contributor.author | Yu, Jianguo | en_US |
dc.contributor.author | Lin, Sheng Hsien | en_US |
dc.date.accessioned | 2014-12-08T15:23:13Z | - |
dc.date.available | 2014-12-08T15:23:13Z | - |
dc.date.issued | 2012-05-25 | en_US |
dc.identifier.issn | 0301-0104 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/16299 | - |
dc.description.abstract | Intensities and profiles of vibronic spectra of the low-lying singlet excited states were investigated with anharmonic and harmonic Franck-Condon simulations for pyrimidine. The first-order anharmonic correction shows dynamic shift of spectra that is exactly same as difference of reorganization energy between ground and excited states. The first-order correction show intensity enhancement of absorption and intensity weakening of fluorescence for S-1 state, and dynamic shift is also significant. On the other hand, the first-order correction is negligible for S-2 state. The main spectral progressions are well described by totally symmetry modes v(6a), v(1) and v(12). One mode from non-total symmetry v(16a) contributes to the weak band at 16a(2) transition for S-1 state. Four ab initio methods were employed in simulation; CASSCF, CASPT2, DFT and TD-DFT, and coupled-cluster singles-doubles (CCSD) and the equation-of-motion (EOM-CCSD) methods. They all work well, but CASSCF method show the best agreement with experiment for the weak-band intensities. (C) 2012 Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | en_US | en_US |
dc.subject | Harmonic and anharmonic simulation | en_US |
dc.subject | Franck-Condon factors | en_US |
dc.subject | Reorganization energy | en_US |
dc.subject | Absorption and fluorescence spectra | en_US |
dc.subject | Vibronic spectra | en_US |
dc.title | Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S-1 and S-2 excited states of pyrimidine | en_US |
dc.type | Article | en_US |
dc.identifier.journal | CHEMICAL PHYSICS | en_US |
dc.citation.volume | 400 | en_US |
dc.citation.issue | en_US | |
dc.citation.epage | 126 | en_US |
dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000304198200019 | - |
dc.citation.woscount | 4 | - |
Appears in Collections: | Articles |
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