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 1997 |
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Keywords
- Ab initio self-consistent field molecular orbital calculations
- Thymine
- Vibrational mode
ASJC Scopus subject areas
- Spectroscopy
Cite this
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 journal › Article
}
TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=0042735995&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0042735995&partnerID=8YFLogxK
M3 - Article
VL - 53
SP - 393
EP - 407
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
IS - 3 PART A
ER -