Calculating normal modes of vibration for a molecule modeled in the harmonic oscillator approximation
β Scribed by J. Guillin; J.P. Mariot
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 61 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0022-3697
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.
A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belo
A semiclassical method is used to treat proton tunneling in a planar model of malonaldehyde. Classical trajectories were calculated on a realistic potential-energy surface and WKB tunneling probabilities were calculated at turning points on the barrier separating the two equivalent potential wells.
On the basis of a harmonic dynamics calculation, it is shown that in the 800-500-cm-' spectral region of DNA vibrational spectra, the characteristic Raman peaks and ir bands do not arise from the same nucleosidic motions. The Raman spectra involve mainly the ring-breathing modes of nucleic bases whi
The present paper reports the derivation of a new theoretical model describing the rotation and vibration of a triatomic molecule. The new method is based on the MORBID (Morse Oscillatory Rigid Bender Internal Dynamics) method (P. Jensen, J. Mol. Spectross: 128, 478-501 (1988): P. Jensen. J. (hcm. S