Some aspects of scaling the molecular quantum mechanical force field
✍ Scribed by Vladimir I. Pupyshev; Nikolai F. Stepanov; Sergei V. Krasnoshchiokov; George R. De Maré; Yurii N. Panchenko
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 518 KB
- Volume
- 376
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The Raman spectrum of coronene was calculated using the scaled quantum mechanical force Ðeld approach, based on density functional calculations at the B3LYP/6-31G\* level. This procedure applied to benzene reproduces the position of the gas phase fundamentals with 7 cm-1 absolute mean deviation. Sem
Geometries of both cis-and trans-4a,4b-dihydrophenanthrene are optimized by restricted Hartree-Fock method with 4-21G basis. At this level of theory, the trans-conformer is predicted 8.0 kcal/mol lower in energy than the cis one. The quadratic force field of the trans-conformer obtained from empiric
It is noticed that inclusion of an electrostatic term in the molecular-mechanical treatment of hydrocarbons would compel the nonbonding parameters of different force fields to become more alike than they are at present. Apart from removing the discontinuity in passing from the calculation of an unfu