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

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
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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