Conformational Properties of Molecules by ab Initio Quantum Mechanical Energy Minimization
β Scribed by L. Pedersen
- Book ID
- 124276069
- Publisher
- Environmental Health Information Service
- Year
- 1985
- Tongue
- English
- Weight
- 267 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0091-6765
- DOI
- 10.2307/3430071
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π SIMILAR VOLUMES
Theoretical predictions of ideal-gas properties from molecular data such as structure, vibrational frequencies, and the barrier of internal rotation are compared to recent experimental data on heat capacities of new refrigerants. It is demonstrated that the required molecular data can be obtained fr
The most successful computational approach to the conformational analysis of medium-sized molecules with 30-40 atoms or more is presently based on molecular mechanics and empirical force fields. Because of their empirical nature, these procedures can at times lead to rather inconclusive results. In
Ab initio scaled quantum mechanical vibrational analyses have been performed for the title molecules with extended basis sets at the SCF level. A D2h-symmetric double bridged geometry is optimized, and the calculated frequencies fit literature IR data and verify the calculated structures, although n