Transferability of quantum mechanical force field scale factors between conjugated hydrocarbons
β Scribed by Ch.W. Bock; R. McDiarmid; Yu.N. Panchenko; V.I. Pupyshev; S.V. Krasnoshchiokov
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 946 KB
- Volume
- 222
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The Raman spectrum of coronene was calculated using the scaled quantum mechanical force Γeld 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