Exact eigenvalues, electronic wavefunctions and their derivatives with respect to the internuclear separation for the lowest 20 states of the HeH2+molecule
- 1 February 1977
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 10 (2) , 285-304
- https://doi.org/10.1088/0022-3700/10/2/016
Abstract
Exact eigenvalues, normalized electronic wavefunctions and their derivatives with respect to the internuclear separation have been calculated for the lowest 20 states 1s sigma , 2s sigma ,...,4f phi of the HeH2+ molecule at internuclear separations 0.1(0.1)20, 20(0.2)80 a0 assuming infinitely massive nuclei. The numerical importance of the correct exponential form of the wavefunctions is emphasized, and the states are unambiguously correlated to their separated-atoms limits. The molecular states 2p sigma , 4f sigma and 4f pi are bound; their equilibrium parameters have been determined.Keywords
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