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Title: A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

Abstract

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.

Authors:
; ;  [1];  [2];  [3]
  1. Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa (Italy)
  2. Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim (Norway)
  3. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via G. Moruzzi, 3 I-56124 Pisa (Italy)
Publication Date:
OSTI Identifier:
22413292
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EXCITATION; EXCITED STATES; MOLECULES; NICOTINE; SPECTRA; TIME DEPENDENCE

Citation Formats

Egidi, Franco, Segado, Mireia, Barone, Vincenzo, Koch, Henrik, and Cappelli, Chiara. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. United States: N. p., 2014. Web. doi:10.1063/1.4903307.
Egidi, Franco, Segado, Mireia, Barone, Vincenzo, Koch, Henrik, & Cappelli, Chiara. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. United States. https://doi.org/10.1063/1.4903307
Egidi, Franco, Segado, Mireia, Barone, Vincenzo, Koch, Henrik, and Cappelli, Chiara. 2014. "A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule". United States. https://doi.org/10.1063/1.4903307.
@article{osti_22413292,
title = {A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule},
author = {Egidi, Franco and Segado, Mireia and Barone, Vincenzo and Koch, Henrik and Cappelli, Chiara},
abstractNote = {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.},
doi = {10.1063/1.4903307},
url = {https://www.osti.gov/biblio/22413292}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 22,
volume = 141,
place = {United States},
year = {Sun Dec 14 00:00:00 EST 2014},
month = {Sun Dec 14 00:00:00 EST 2014}
}