Nonadiabatic generator-coordinate calculation ofH2+
- 1 August 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 28 (2) , 538-543
- https://doi.org/10.1103/physreva.28.538
Abstract
We report on a nonadiabatic calculation of the few lowest states in the molecule done within the framework of the generator-coordinate method. Substantial accuracy is achieved with the diagonalization of matrices of very modest dimensions. The resulting wave functions are strongly dominated by just a few basis states. The computational scheme is set up so as to take the best advantage of good analytical approximations to existing adiabatic molecular wave functions.
Keywords
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