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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Aida, M., Kaneko, M., Dupuis, M., Ueda, T., Ushizawa, K., Ito, G., Kumakura, A., & Tsuboi, M. (1997). Vibrational modes in thymine molecule from an ab initio MO calculation. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 53(3 PART A), 393-407.