A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
Journal Article
·
· Journal of Chemical Physics
- Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa (Italy)
- Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim (Norway)
- Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via G. Moruzzi, 3 I-56124 Pisa (Italy)
In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.
- OSTI ID:
- 22413292
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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