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Keld L. Bak

Nonadiabatic ab initio calculations of eigenfunctions and energies for the 3s,3d-triplet complex of molecular hydrogen

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DOI

Using the coupled equations for diatomic molecules, nonadiabatic ab initio calculations of the rovibronic eigenfunctions and energies for the 3s,3d-triplet complex of molecular hydrogen have been performed for the first time. Results for v = 0 to v = 4 and J = 0 to J = 4 are presented and compared to corresponding experimental results. For v = 0 to v = 2 and J = 2 the results are also compared to adiabatic results. Strong nonadiabatic effects are observed and although the agreement with experimental results is only semiquantitative, it is stated that both rotational and vibrational nonadiabatic couplings have a crucial influence on both the energy spectrum and the eigenfunctions.

Original languageEnglish
JournalThe Journal of Chemical Physics
Volume92
Issue6
Pages (from-to)3668-3679
Number of pages12
ISSN0021-9606
DOIs
Publication statusPublished - 1 Jan 1990

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