Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study

J Phys Chem A. 2008 Jul 31;112(30):6859-63. doi: 10.1021/jp8033402. Epub 2008 Jul 9.

Abstract

The nonradiative relaxation of 9H-adenine was studied at the semiempirical OM2/MR-CI level using the surface-hopping approach. Geometry optimizations of energy minima and conical intersections as well as single-point calculations of excitation energies at critical points were performed to characterize the relevant potential energy surfaces of 9H-adenine and to assess the accuracy of the OM2 results. Surface-hopping calculations were performed to describe the nonradiative dynamics of 9H-adenine after vertical excitation into the optically active state. They showed that the deexcitation process is mainly governed by a two-step relaxation consisting of an ultrashort component and a longer component. These findings compare well with experimental results from time-resolved photoelectron spectroscopy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenine / chemistry*
  • Lasers
  • Magnetic Resonance Spectroscopy / methods
  • Molecular Conformation
  • Molecular Structure
  • Nucleic Acids / chemistry
  • Spectroscopy, Electron Energy-Loss

Substances

  • Nucleic Acids
  • Adenine