Calculation of Exchange Energies Using Algebraic Perturbation Theory

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Calculation of Exchange Energies Using Algebraic Perturbation Theory

Show simple item record Dalgarno, Alexander Burrows, Brian L. Cohen, Maurice 2011-09-12T15:58:24Z 2010
dc.identifier.citation Burrows, Brian L., Alexander Dalgarno, and Maurice Cohen. 2010. Calculation of exchange energies using algebraic perturbation theory. Physical Review A 81(4): 042508. en_US
dc.identifier.issn 1050-2947 en_US
dc.description.abstract An algebraic perturbation theory is presented for efficient calculations of localized states and hence of exchange energies, which are the differences between low-lying states of the valence electron of a molecule, formed by the collision of an ion \(Y^{+}\) with an atom \( X\). For the case of a homonuclear molecule these are the gerade and ungerade states and the exchange energy is an exponentially decreasing function of the internuclear distance. For such homonuclear systems the theory is used in conjunction with the Herring-Holstein technique to give accurate exchange energies for a range of intermolecular separations \(R\). Since the perturbation parameter is essentially 1/\(R\), this method is suitable for large \(R\). In particular, exchange energies are calculated for \(X_{2}\)\(^{+}\) systems, where \(X\) is H, Li, Na, K, Rb, or Cs. en_US
dc.description.sponsorship Chemistry and Chemical Biology en_US
dc.language.iso en_US en_US
dc.publisher American Physical Society en_US
dc.relation.isversionof doi:10.1103/PhysRevA.81.042508 en_US
dash.license LAA
dc.title Calculation of Exchange Energies Using Algebraic Perturbation Theory en_US
dc.type Journal Article en_US
dc.description.version Version of Record en_US
dc.relation.journal Physical Review A en_US Dalgarno, Alexander 2011-09-12T15:58:24Z

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