Theoretical study of Ban+-RG (RG=rare gas) complexes and transport of Ban+ through RG (n=1,2; RG=He-Rn)

被引：41

作者：

McGuirk, Maureen F. ^{[1
]}

Viehland, Larry A. ^{[1
]}

Lee, Edmond P. F. ^{[2
]}

Breckenridge, W. H. ^{[3
]}

Withers, Carolyn D. ^{[4
]}

Gardner, Adrian M. ^{[4
]}

Plowright, Richard J. ^{[4
]}

Wright, Timothy G. ^{[4
]}

机构：

[1] Chatham Univ, Dept Sci, Pittsburgh, PA 15232 USA

[2] Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England

[3] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA

[4] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 19期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; barium; binding energy; intermolecular forces; positive ions; potential energy surfaces; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; LASER-INDUCED FLUORESCENCE; DOT-RG; VELOCITY DISTRIBUTIONS; ELECTRONIC SPECTROSCOPY; PB ISOTOPES; HE-RN; COEFFICIENTS; BA+;

D O I：

10.1063/1.3132543

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present high-level ab initio potential energy curves for barium cations and dications interacting with RG atoms (RG=rare gas). These potentials are employed to derive spectroscopic parameters for the Ba+-RG and Ba2+-RG complexes, and also to derive the transport coefficients for Ba+ and Ba2+ moving through a bath of the rare gas. The results are compared to the limited experimental data, which generally show reasonable agreement. We identify a large change in binding energy going from Ba+-He and Ba+-Ne to Ba+-Ar, which is not present in Ba2+-RG, and show that this is due to significant dispersion interactions in Ba+-RG.

引用

页数：9

共 42 条

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[2] SINGLE-FREQUENCY LASER PROBING OF VELOCITY COMPONENT CORRELATIONS AND TRANSPORT-PROPERTIES OF BA+ DRIFTING IN AR [J].