First principles determination of the bound levels of Li-(H2)

Daniel T. Chang; G. Surratt; G. Ristroff; Gregory I. Gellene

doi:10.1063/1.1476011

First principles determination of the bound levels of Li^-(H₂)

Daniel T. Chang, G. Surratt, G. Ristroff, Gregory I. Gellene

Chemistry and Biochemistry

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Abstract

Ab initio calaculations were performed for the development of an analytical potential energy surface for the electrostatic region of the Li^-+H₂ interaction. It was observed that the Li^-(H²) electrostatic complex has a linear minimum energy structure with a D_e of 64.44 cm^-1. The bound levels of Li was mathematically determined and analogous results for the D₂ and HD isotopologies were also presented.

Original language	English
Pages (from-to)	9188-9195
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	21
DOIs	https://doi.org/10.1063/1.1476011
State	Published - Jun 1 2002

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abstract = "Ab initio calaculations were performed for the development of an analytical potential energy surface for the electrostatic region of the Li-+H2 interaction. It was observed that the Li-(H2) electrostatic complex has a linear minimum energy structure with a De of 64.44 cm-1. The bound levels of Li was mathematically determined and analogous results for the D2 and HD isotopologies were also presented.",

author = "Chang, {Daniel T.} and G. Surratt and G. Ristroff and Gellene, {Gregory I.}",

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AU - Surratt, G.

AU - Ristroff, G.

AU - Gellene, Gregory I.

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Y1 - 2002/6/1

N2 - Ab initio calaculations were performed for the development of an analytical potential energy surface for the electrostatic region of the Li-+H2 interaction. It was observed that the Li-(H2) electrostatic complex has a linear minimum energy structure with a De of 64.44 cm-1. The bound levels of Li was mathematically determined and analogous results for the D2 and HD isotopologies were also presented.

AB - Ab initio calaculations were performed for the development of an analytical potential energy surface for the electrostatic region of the Li-+H2 interaction. It was observed that the Li-(H2) electrostatic complex has a linear minimum energy structure with a De of 64.44 cm-1. The bound levels of Li was mathematically determined and analogous results for the D2 and HD isotopologies were also presented.

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JF - Journal of Chemical Physics

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First principles determination of the bound levels of Li^-(H₂)

Abstract

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