Variational approximations to the 2pσuand 2pπuwavefunctions of the hydrogen molecule ion
- 1 March 1973
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 6 (3) , 511-513
- https://doi.org/10.1088/0022-3700/6/3/018
Abstract
It is shown that trial wavefunctions for the 2p sigma u and 2p pi u states of H2+ with three variational parameters, separable in elliptic coordinates give excellent results for the energy eigenvalues as functions of the internuclear coordinate. It is also seen that there are two minima for the energy as a function of the parameters. Earlier results for the same trial function used for the 2p sigma u state in error because the optimization has not always been carried out for the absolute minimum.Keywords
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