Article ; Online: Theoretical study of the bonding in M(n+)-RG complexes and the transport of M(n+) through rare gas (M=Ca, Sr, and Ra; n=1 and 2; and RG=He-Rn).
The Journal of chemical physics
2010 Volume 132, Issue 5, Page(s) 54302
Abstract: We present high level ab initio potential energy curves for the M(n+)-RG complexes, where n=1 and 2 ... to calculate transport coefficients for M(n+) moving through a bath of rare gas (RG) atoms. ... RG=He-Rn; and M=Ca, Sr, and Ra. Spectroscopic constants have been derived from these potentials and ...
Abstract | We present high level ab initio potential energy curves for the M(n+)-RG complexes, where n=1 and 2; RG=He-Rn; and M=Ca, Sr, and Ra. Spectroscopic constants have been derived from these potentials and are compared with a wide range of experimental and previous theoretical data, and good agreement is generally seen. Large changes in binding energy, D(e), and bond length, R(e), between M(+)-He, M(+)-Ne, and M(+)-Ar, also found previously in the analogous Ba(+)-RG complexes [M. F. McGuirk et al., J. Chem. Phys. 130, 194305 (2009)], are identified and the cause investigated; the results shed light on the previous Ba(+)-RG results. These unusual trends are not observed for the dicationic complexes, which behave in a fashion similar to the isoelectronic alkali metal ion complexes. The potentials have also been employed to calculate transport coefficients for M(n+) moving through a bath of rare gas (RG) atoms. |
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Language | English |
Publishing date | 2010-02-07 |
Publishing country | United States |
Document type | Journal Article |
ZDB-ID | 3113-6 |
ISSN | 1089-7690 ; 0021-9606 |
ISSN (online) | 1089-7690 |
ISSN | 0021-9606 |
DOI | 10.1063/1.3297891 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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