Issue 15, 2002

Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn)

Abstract

High-quality [CCSD(T), large basis sets] ab initio potential energy curves are calculated for the series of Li+·Rg species. These curves are employed to calculate spectroscopic parameters for these species, and are used to calculate transport properties for Li+ moving through a bath of the relevant inert gas. The transport results obtained are statistically compared to previous ones. The present potentials appear to be the best available for Li+·Ar, Li+·Kr and Li+·Xe and they rival the best ones for Li+·He and Li+·Ne. In the case of the Li+·Rn system, these are the first reported results.

Article information

Article type
Paper
Submitted
03 Jan 2002
Accepted
08 May 2002
First published
13 Jun 2002

Phys. Chem. Chem. Phys., 2002,4, 3601-3610

Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn)

J. Lozeille, E. Winata, P. Soldán, E. P. F. Lee, L. A. Viehland and T. G. Wright, Phys. Chem. Chem. Phys., 2002, 4, 3601 DOI: 10.1039/B111675D

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