VIBRATIONAL-MODES IN THYMINE MOLECULE FROM AN AB-INITIO MO CALCULATION

Authors
AIDA M KANEKO M DUPUIS M UEDA T USHIZAWA K ITO G KUMAKURA A TSUBOI M
Citation
M. Aida et al., VIBRATIONAL-MODES IN THYMINE MOLECULE FROM AN AB-INITIO MO CALCULATION, SPECT ACT A, 53(3), 1997, pp. 393-407
Citations number
9
Categorie Soggetti
Spectroscopy
Journal title
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY → ACNP
ISSN journal
13861425
Volume
53
Issue
3
Year of publication
1997
Pages
393 - 407
Database
ISI
SICI code
1386-1425(1997)53:3<393:VITMFA>2.0.ZU;2-G
Abstract
Ab initio self-consistent field molecular orbital (SCF MO) calculation s 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 co rrelated with the observed Raman and infrared spectra of thymine cryst alline powder. (C) 1997 Elsevier Science B.V.