Electronic structure and rovibrational predissociation of the 2^1Π state in KLi

Patryk Jasik; Jan Kozicki; Tymon Kilich; Józef Eugeniusz Sienkiewicz; N. Henriksen

doi:10.1039/c8cp02551g

Electronic structure and rovibrational predissociation of the 2^1Π state in KLi

Abstrakt

Adiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational quasi-bound states and explicit time evolution of these states via the time-dependent nuclear Schrödinger equation, showed that the state populations decay exponentially in time. We were able to precisely describe the time-dependent dissociation process of several rovibrational levels and found that our calculated spectrum matches very well with the assigned experimental spectrum. Moreover, our approach is able to predict the positions of previously unassigned lines, particularly in the case of their low intensity.

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Autorzy (5)

Patryk Jasik dr inż.
Jan Kozicki dr hab. inż. arch.
Tymon Kilich mgr inż.
Józef Eugeniusz Sienkiewicz prof. dr hab.
N. Henriksen
- Technical University of Denmark Department of Chemistry

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Wersja publikacji: Accepted albo Published Version
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Kategoria:: Publikacja w czasopiśmie
Typ:: artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:: PHYSICAL CHEMISTRY CHEMICAL PHYSICS nr 20, wydanie 27, strony 18663 - 18670,
ISSN: 1463-9076
Język:: angielski
Rok wydania:: 2018
Opis bibliograficzny:: Jasik P., Kozicki J., Kilich T., Sienkiewicz J., Henriksen N.: Electronic structure and rovibrational predissociation of the 2^1Π state in KLi// PHYSICAL CHEMISTRY CHEMICAL PHYSICS. -Vol. 20, iss. 27 (2018), s.18663-18670
DOI:: Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1039/c8cp02551g
Weryfikacja:: Politechnika Gdańska