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

43 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 1997

Fingerprint

Thymine
thymine
vibration mode
Infrared radiation
Orbital calculations
Molecules
Vibrational spectra
Molecular orbitals
Powders
self consistent fields
molecules
molecular orbitals
infrared spectra
Raman spectra
Crystalline materials
harmonics
Geometry
geometry

Keywords

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

ASJC Scopus subject areas

  • Spectroscopy

Cite this

Aida, M., Kaneko, M., Dupuis, M., Ueda, T., Ushizawa, K., Ito, G., ... 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.

Vibrational modes in thymine molecule from an ab initio MO calculation. / Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ueda, Toyotoshi; Ushizawa, Koichi; Ito, Gen; Kumakura, Akiko; Tsuboi, Masamichi.

In: Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy, Vol. 53, No. 3 PART A, 03.1997, p. 393-407.

Research output: Contribution to journalArticle

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, vol. 53, no. 3 PART A, pp. 393-407.
Aida, Misako ; Kaneko, Motohisa ; Dupuis, Michel ; Ueda, Toyotoshi ; Ushizawa, Koichi ; Ito, Gen ; Kumakura, Akiko ; Tsuboi, Masamichi. / Vibrational modes in thymine molecule from an ab initio MO calculation. In: Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy. 1997 ; Vol. 53, No. 3 PART A. pp. 393-407.
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