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

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	393-407
Number of pages	15
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	53
Issue number	3 PART A
Publication status	Published - Mar 1 1997

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

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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, 01.03.1997, p. 393-407.

Research output: Contribution to journal › Article › peer-review

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AU - Ito, Gen

AU - Kumakura, Akiko

AU - Tsuboi, Masamichi

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