Electronic structure of excited states and spectroscopic properties of pyridine, quinoline, and their protonated forms
β Scribed by Yu. B. Vysotskii; V. A. Sokolenko
- Publisher
- Springer US
- Year
- 1980
- Tongue
- English
- Weight
- 484 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0021-9037
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π SIMILAR VOLUMES
Using a recently modified INDO method the equilibrium intermolecular distance and heats of formation of various types of molecular complexes (CT, HB, CTTS, etc.) have been calculated. The results obtained are in reasonable agreement with available ab initio studies.
Multireference-configuration interaction MRD-CI calculations were carried out in detail to ascertain the spatial structures and the ground electronic states of Ε½ . q Ε½ . q He H and He H clusters, together with their lower-lying excited electronic states. 3 4 ## Ε½ . q The existence of a structura