https://scholars.lib.ntu.edu.tw/handle/123456789/623492
標題: | The role of the nπ* 1Au state in the photoabsorption and relaxation of pyrazine | 作者: | CHIH-KAI LIN Niu Y. Zhu C. Shuai Z. Lin S.H. |
關鍵字: | absorption; excited states; pyrazines; quantum chemistry; vibronic coupling | 公開日期: | 2011 | 卷: | 6 | 期: | 11 | 起(迄)頁: | 2977-2985 | 來源出版物: | Chemistry - An Asian Journal | 摘要: | The geometric, energetic, and spectroscopic properties of the ground state and the lowest four singlet excited states of pyrazine have been studied by using DFT/TD-DFT, CASSCF, CASPT2, and related quantum chemical calculations. The second singlet n?* state, 1Au, which is conventionally regarded dark due to the dipole-forbidden 1A u??Ag transition, has been investigated in detail. Our new simulation has shown that the state could be visible in the absorption spectrum by intensity borrowing from neighboring n?* 1B3u and ??* 1B2u states through vibronic coupling. The scans on potential-energy surfaces further indicated that the 1Au state intersects with the 1B2u states near the equilibrium of the latter, thus implying its participation in the ultrafast relaxation process. ? 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-80155150794&doi=10.1002%2fasia.201100472&partnerID=40&md5=b5eb2e5cb35f1f4e15a27d6816e10a87 https://scholars.lib.ntu.edu.tw/handle/123456789/623492 |
DOI: | 10.1002/asia.201100472 | SDG/關鍵字: | Absorption; Absorption spectroscopy; Excited states; Ground state; Potential energy; Quantum chemistry; Intensity borrowing; Photoabsorptions; Pyrazines; Quantum chemical calculations; Singlet excited state; Spectroscopic property; Ultrafast relaxation; Vibronic coupling; Quantum theory |
顯示於: | 化學系 |
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