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Charge-transfer energy in closed-shell ion-atom interactionsThe importance of charge-transfer energy in the interactions between closed-shell ions and atoms is investigated. Ab initio calculations on H(plus)-He and Li(plus)-He are used as a guide for the construction of approximate methods for the estimation of the charge-transfer energy for more complicated systems. For many alkali ion-rate gas systems the charge-transfer energy is comparable to the induction energy in the region of the potential minimum, although for doubly charged alkaline-earth ions in rare gases the induction energy always dominates. Surprisingly, an empirical combination of repulsion energy plus asymptotic induction energy plus asymptotic dispersion energy seems to give a fair representation of the total interaction, especially if the repulsion energy is parameterized, despite the omission of any explicit charge-transfer contribution. More refined interaction models should consider the charge-transfer energy contribution.
Document ID
19760033263
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Alvarez-Rizzatti, M.
(Costa Rica, Universidad San Jose, Costa Rica)
Mason, E. A.
(Brown University Providence, R.I., United States)
Date Acquired
August 8, 2013
Publication Date
December 15, 1975
Publication Information
Publication: Journal of Chemical Physics
Volume: 63
Subject Category
Atomic And Molecular Physics
Accession Number
76A16229
Funding Number(s)
CONTRACT_GRANT: NGL-40-002-059
Distribution Limits
Public
Copyright
Other

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