Enhanced Raman spectrum of pyrazine with the aid of resonant electron dynamics in a nearby cluster
Journal
Chemical Physics Letters
Journal Volume
550
Pages
52-57
Date Issued
2012
Author(s)
Abstract
Considerable enhancement of the electric dipole excitation in a pyrazine molecule is computationally demonstrated even under the nonresonant condition with the aid of resonant electron dynamics in a nearby linear Na 4 cluster. A real-time and real-space electron dynamics simulation based on time-dependent density functional theory illustrates the details of the enhanced electric dipole excitation through analysis of the time-dependent dipole moment induced in the pyrazine molecule. Specific vibrational normal modes in the molecular plane of pyrazine are found to effectively couple with the photoinduced electronic oscillation of Na 4. © 2012 Elsevier B.V. All rights reserved.
Type
journal article