On the long-range configuration interaction between ionic and covalent states
- 1 March 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (5), 1891-1894
- https://doi.org/10.1063/1.432473
Abstract
The problem of long‐range configuration interaction between ionic and covalent states is considered. The existing methods for calculation of this interaction are discussed. An asymptotically exact expression for the long‐range configuration interaction at the crossing point of diabatic ionic and covalent potentials is derived. Using this expression the adiabatic energy splitting at the crossing point for H*+H, M+H, and M+O systems (M = alkali atom) is calculated. The results are compared with those obtained by LCAO and variational calculations.Keywords
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