Variational Wavefunctions for H2+
- 15 April 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (8) , 3798-3801
- https://doi.org/10.1063/1.1677782
Abstract
The usual approximations to the molecular orbitals of H 2 + are shown to have an improper exponential dependence on the radial elliptic coordinate λ. However, the exact λ dependence is easily incorporated into simple trial functions and leads to substantially improved numerical accuracy for both the 1sσ g and 2pσ u states.Keywords
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