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

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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 1 1997

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Keywords

  • Raman tensor
  • Thymine
  • ab initio SCF MO

ASJC Scopus subject areas

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