Raman scattering tensors in thymine molecule from an ab initio MO calculation

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

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Ab initio SCF MO calculations have been made of the thymine molecule for the permanent polarizability and the polarizability derivatives with respect to the normal coordinates. The latter correspond to the components of the Raman tensors, and each of these tensors was brought into a visualized form by a transformation of the tensor axes into the principal system. For a comparison with such computational findings, a polarized Raman spectroscopic measurement has been made of a single crystal of thymine with 488.0 nm excitation. For most of the in-plane vibrations, calculated tensors were found to be well correlated with the observed Raman scattering anisotropy. On the basis of such correlations, discussions are given as for the polarizability oscillations caused by the atomic displacements in the molecule.

Original languageEnglish
Pages (from-to)409-419
Number of pages11
JournalSpectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy
Volume53
Issue number3 PART A
Publication statusPublished - Mar 1997

Fingerprint

Thymine
thymine
Tensors
Raman scattering
tensors
Raman spectra
Molecules
molecules
self consistent fields
Anisotropy
Single crystals
Derivatives
vibration
oscillations
anisotropy
single crystals
excitation

Keywords

  • ab initio SCF MO
  • Raman tensor
  • Thymine

ASJC Scopus subject areas

  • Spectroscopy

Cite this

Tsuboi, M., Kumakura, A., Aida, M., Kaneko, M., Dupuis, M., Ushizawa, K., & Ueda, T. (1997). Raman scattering tensors in thymine molecule from an ab initio MO calculation. Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy, 53(3 PART A), 409-419.

Raman scattering tensors in thymine molecule from an ab initio MO calculation. / Tsuboi, Masamichi; Kumakura, Akiko; Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ushizawa, Koichi; Ueda, Toyotoshi.

In: Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy, Vol. 53, No. 3 PART A, 03.1997, p. 409-419.

Research output: Contribution to journalArticle

Tsuboi, M, Kumakura, A, Aida, M, Kaneko, M, Dupuis, M, Ushizawa, K & Ueda, T 1997, 'Raman scattering tensors in thymine molecule from an ab initio MO calculation', Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy, vol. 53, no. 3 PART A, pp. 409-419.
Tsuboi, Masamichi ; Kumakura, Akiko ; Aida, Misako ; Kaneko, Motohisa ; Dupuis, Michel ; Ushizawa, Koichi ; Ueda, Toyotoshi. / Raman scattering tensors 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. 409-419.
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