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

J Chem Phys. 2014 Dec 14;141(22):224114. doi: 10.1063/1.4903307.

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(*), π-π(*), 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electrons
  • Ganglionic Stimulants / chemistry*
  • Gases / chemistry
  • Models, Molecular
  • Nicotine / chemistry*
  • Quantum Theory

Substances

  • Ganglionic Stimulants
  • Gases
  • Nicotine