The conventional perturbation theory is employed to &lculate.the vibrational contribution to the hyperfme coupling constant of the NH: radical ion. The perturbing hamiltonian is constructed by expanding the electronic hamiltonian in poweis of the outaf\_pIane vibration normal coordinate. SCF MO wav
Effect of atomic force constant changes on the localized vibrational modes — a perturbation approach
✍ Scribed by M. Croitoru; D. Grecu
- Publisher
- John Wiley and Sons
- Year
- 1970
- Tongue
- English
- Weight
- 500 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0370-1972
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Computer simulation using molecular dynamics is increasingly used to simulate the folding equilibria of peptides and small proteins. Yet, the quality of the obtained results depends largely on the quality of the force field used. This comprises the solute as well as the solvent model an
The non-linear dynamic behaviour of in"nitely long circular cylindrical shells in the case of plane strains is examined and results are compared with previous studies. A theoretical model based on Hamilton's principle and spectral analysis previously developed for non-linear vibration of thin straig