Affordable Access

Publisher Website

Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field

Authors
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
1386-1425
Publisher
Elsevier
Publication Date
Volume
59
Issue
8
Identifiers
DOI: 10.1016/s1386-1425(02)00421-3
Keywords
  • Vibrational Levels
  • Perturbation Theory
  • Variation Theory
  • Fundamentals
  • Overtones
Disciplines
  • Computer Science

Abstract

Abstract Quartic force fields for furan, pyrrole, and thiophene have been generated using density functional theory (DFT). These were used to evaluate vibrational levels by second-order perturbation theory (PT) and also by the variational method. The results for the fundamental frequencies are in very good agreement with observation. The accuracy of overtones and combination transitions is also good, for those cases where assignments can be made. Second-order PT combines speed and quality whereas the variational approach is inherently more reliable, but converges rather slowly, requiring significant computational effort.

There are no comments yet on this publication. Be the first to share your thoughts.