Vibrational modes in thymine molecule from an ab initio MO calculation

被引：43
|
作者：
Aida, M
Kaneko, M
Dupuis, M
Ueda, T
Ushizawa, K
Ito, G
Kumakura, A
Tsuboi, M
机构：
[1] IWAKI MEISEI UNIV,DEPT FUNDAMENTAL SCI,IWAKI,FUKUSHIMA 970,JAPAN
[2] NATL CANC CTR,RES INST,DIV BIOPHYS,CHUO KU,TOKYO 104,JAPAN
[3] IBM CORP,DEPT MLM 078,KINGSTON,NY 12401
[4] MEISEI UNIV,DEPT CHEM,HINO,TOKYO 191,JAPAN
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1997年 / 53卷 / 03期
关键词：
thymine; vibrational mode; ab initio self-consistent field molecular orbital calculations;
D O I：
10.1016/S1386-1425(96)01811-2
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
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. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：393 / 407
页数：15
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