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Calculation of the high angular momentum dissociation limit for H3+and H2D+

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
145
Issue
2
Identifiers
DOI: 10.1016/0009-2614(88)80161-1

Abstract

Abstract Ab initio rotation-vibration calculations are presented for four H 3 + potential energy surfaces with a view to determining a variational lower bound on the highest angular momentum state of H 3 + and H 2D + supported by each potential. The calculations are performed using a two-step variational method and retain all ro-vibrational couplings. The results are found to be insensitive to the details of the potential other than the dissociation energy. For each of the three most accurate potentials J=46 and J=54 are the highest states found for H 3 + and H 2D + respectively.

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