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Electronic structure and time-dependent description of rotational predissociation of LiH

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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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
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