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

doi:10.1016/s1386-1425(96)01811-2

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

Department of Chemical and Biological Engineering

National Cancer Center Japan
Meisei University
Iryo Sosei University

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

46 Scopus citations

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
DOIs	https://doi.org/10.1016/s1386-1425(96)01811-2
State	Published - Mar 1997

Keywords

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

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10.1016/s1386-1425(96)01811-2

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title = "Vibrational modes in thymine molecule from an ab initio MO calculation",

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.",

keywords = "Ab initio self-consistent field molecular orbital calculations, Thymine, Vibrational mode",

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

year = "1997",

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doi = "10.1016/s1386-1425(96)01811-2",

language = "English",

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pages = "393--407",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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T1 - Vibrational modes in thymine molecule from an ab initio MO calculation

AU - Aida, Misako

AU - Kaneko, Motohisa

AU - Dupuis, Michel

AU - Ueda, Toyotoshi

AU - Ushizawa, Koichi

AU - Ito, Gen

AU - Kumakura, Akiko

AU - Tsuboi, Masamichi

PY - 1997/3

Y1 - 1997/3

N2 - 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.

AB - 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.

KW - Ab initio self-consistent field molecular orbital calculations

KW - Thymine

KW - Vibrational mode

UR - https://www.scopus.com/pages/publications/0042735995

U2 - 10.1016/s1386-1425(96)01811-2

DO - 10.1016/s1386-1425(96)01811-2

M3 - Article

AN - SCOPUS:0042735995

SN - 1386-1425

VL - 53

SP - 393

EP - 407

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

IS - 3 PART A

ER -

Vibrational modes in thymine molecule from an ab initio MO calculation

Abstract

Keywords

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