A theory of type B magnetic vibrational circular dichroism (MVCD) is developed and applied. The motion of the nuclei is treated classically and the momentum correlation between their motion and the electronic motion is treated explicitly.
Vibrational circular dichroism theory: a localized molecular orbital model
โ Scribed by Laurence A. Nafie; Thomas H. Walnut
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 510 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A simple model of salvation within the molecular orbital method is proposed whereby the efiect of solvent molecuies is simulated by the inclusion of fractional point charges at the solvent atomic centers. The method is applied to three salvation problems: the hydr;ltion of Li+ and F-nnd the solvztio
The theory of vibrational circular dichroism is formulated in terms of magnetic dipole atomic pofar tensors, an extension of infrared atomic polar tensors to magnetic dipole tmnsitions. Relations are provided to define a ~bmtion~ nuclear m~eti~ shielding tensor that describes electronic shiei~n# of
The charge flow model is applied to the vibrational circular dichroism associated with oriented species. Expressions are derived for the three rotational strengths associated with light propagating along three orthogonal axes. The relevance of these expressions for the determination of the vibration