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Issue 30, 2017
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Electronic structure and time-dependent description of rotational predissociation of LiH

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Abstract

The adiabatic potential energy curves of the 1Σ+ and 1Π 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 11Π state were studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [Can. J. Phys., 1957, 35, 1204] on dissociation in the 11Π state is explained for the first time in detail.

Graphical abstract: Electronic structure and time-dependent description of rotational predissociation of LiH

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Publication details

The article was received on 31 Mar 2017, accepted on 06 Jun 2017 and first published on 06 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02097J
Citation: Phys. Chem. Chem. Phys., 2017,19, 19777-19783
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    Electronic structure and time-dependent description of rotational predissociation of LiH

    P. Jasik, J. E. Sienkiewicz, J. Domsta and N. E. Henriksen, Phys. Chem. Chem. Phys., 2017, 19, 19777
    DOI: 10.1039/C7CP02097J

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