Charge-transfer energy in closed-shell ion–atom interactions

Journal Article · Wed Jan 01 04:00:00 EST 1975 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.431330· OSTI ID:4084404

Alvarez-Rizzatti, Milton ^[1]; Mason, E. A. ^[2]

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1. Univ. of Costa Rica (Costa Rica)
2. Brown Univ., Providence, RI (United States)

The importance of charge-transfer energy in the interactions between closed-shell ions and atoms is investigated. Abinitio calculations on H⁺–He and Li⁺–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–rare 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. In conclusion, more refined interaction models should consider the charge-transfer energy contribution.

• Research Organization: Univ. of Costa Rica (Costa Rica)
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-015615
• OSTI ID: 4084404
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 63; ISSN JCPSA6; ISSN 0021-9606
• Publisher: American Institute of Physics (AIP)
• Country of Publication: United States
• Language: English

Related Subjects

*HELIUM-- CHARGE EXCHANGE
*HYDROGEN IONS-- CHARGE EXCHANGE
*LITHIUM IONS-- CHARGE EXCHANGE
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Molecular & Chemical Physics--Atomic & Molecular Properties
INTERATOMIC FORCES
ION-ATOM COLLISIONS
MOLECULAR ORBITAL METHOD
N60200* --Physics (Atomic & Molecular)--Atomic & Molecular Properties
N60400 --Physics (Atomic & Molecular)--Collision Phenomena