# Calculation of Exchange Energies Using Algebraic Perturbation Theory

 dc.contributor.author Dalgarno, Alexander dc.contributor.author Burrows, Brian L. dc.contributor.author Cohen, Maurice dc.date.accessioned 2011-09-12T15:58:24Z dc.date.issued 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.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:5128485 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 dash.depositing.author Dalgarno, Alexander dc.date.available 2011-09-12T15:58:24Z

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