完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | Andrzejak, Marcin | en_US |
dc.contributor.author | Witek, Henryk A. | en_US |
dc.date.accessioned | 2014-12-08T15:11:40Z | - |
dc.date.available | 2014-12-08T15:11:40Z | - |
dc.date.issued | 2011-05-01 | en_US |
dc.identifier.issn | 1432-881X | en_US |
dc.identifier.uri | http://dx.doi.org/10.1007/s00214-011-0916-x | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/8954 | - |
dc.description.abstract | A systematic multi-reference perturbation theory investigation of the excitation energies and oscillator strengths for the lowest excited states of 2,2'-bithiophene unequivocally shows that its optical spectrum is produced by two (1) B (u) states separated from each other by approximately 1 eV. This picture is confirmed by additional calculations with alternative quantum chemical methods. Our findings are in strong contrast with the previous CASPT2 results of Rubio et al. [J Chem Phys 102:3580 (1995) and Chem Phys Chem 4:1308 (2003)], who predicted that the two lowest (1) B (u) states are quasi-degenerate. The methodological reasons responsible for the previous seemingly erroneous assignment of the optical spectrum of bithiophene are identified and explained in terms of unusually large coupling between the (1) B (u) states introduced by dynamical correlation effects. A general discussion of applicable computational techniques is offered aiming at avoiding similar problems for other molecular systems. | en_US |
dc.language.iso | en_US | en_US |
dc.subject | Excited states | en_US |
dc.subject | Bithiophene | en_US |
dc.subject | CASSCF | en_US |
dc.subject | CASPT2 | en_US |
dc.subject | Vertical excitation energies | en_US |
dc.subject | Absorption spectrum | en_US |
dc.title | The elusive excited states of bithiophene: a CASPT2 detective story | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1007/s00214-011-0916-x | en_US |
dc.identifier.journal | THEORETICAL CHEMISTRY ACCOUNTS | en_US |
dc.citation.volume | 129 | en_US |
dc.citation.issue | 2 | en_US |
dc.citation.spage | 161 | en_US |
dc.citation.epage | 172 | en_US |
dc.contributor.department | 應用化學系 | zh_TW |
dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
dc.contributor.department | Department of Applied Chemistry | en_US |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000289898800004 | - |
dc.citation.woscount | 8 | - |
顯示於類別: | 期刊論文 |