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Abstract
The adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied by solving the time-dependent Schrodinger equation. The classical experiment of Velasco [Can. J. Phys., 1957, 35, 1204] on dissociation in the 1^1Pi state is explained for the first time in detail.
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Authors (4)
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J. Domsta
- State University of Applied Sciences in Elbląg Institute of Applied Informatics
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N. Henriksen
- Technical University of Denmark Department of Chemistry
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
no. 19,
edition 30,
pages 19777 - 19783,
ISSN: 1463-9076 - Language:
- English
- Publication year:
- 2017
- Bibliographic description:
- Jasik P., Sienkiewicz J., Domsta J., Henriksen N.: Electronic structure and time-dependent description of rotational predissociation of LiH// PHYSICAL CHEMISTRY CHEMICAL PHYSICS. -Vol. 19, iss. 30 (2017), s.19777-19783
- DOI:
- Digital Object Identifier (open in new tab) 10.1039/c7cp02097j
- Verified by:
- Gdańsk University of Technology
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