Vibrational modes in thymine molecule from an ab initio MO calculation

Misako Aida, Motohisa Kaneko, Michel Dupuis, Toyotoshi Ueda, Koichi Ushizawa, Gen Ito, Akiko Kumakura, Masamichi Tsuboi

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Ab initio self-consistent field molecular orbital (SCF MO) calculations have been made of the thymine molecule for the equilibrium geometry, harmonic force constants, vibrational frequencies, vibrational modes, infrared intensities, and Raman intensities. The results have been correlated with the observed Raman and infrared spectra of thymine crystalline powder.

Original languageEnglish
Pages (from-to)393-407
Number of pages15
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume53
Issue number3 PART A
Publication statusPublished - Mar 1 1997

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Keywords

  • Ab initio self-consistent field molecular orbital calculations
  • Thymine
  • Vibrational mode

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Cite this

Aida, M., Kaneko, M., Dupuis, M., Ueda, T., Ushizawa, K., Ito, G., Kumakura, A., & Tsuboi, M. (1997). Vibrational modes in thymine molecule from an ab initio MO calculation. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 53(3 PART A), 393-407.