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Title:DPF analyses yield fully analytic potentials for the B 1Πu "barrier" states of Rb2 and Li2 and an improved ground-state well depth for Rb2
Author(s):Le Roy, Robert J.
Contributor(s):Ross, Amanda J.; Amiot, Claude S.; Dattani, Nikesh S.; Slaughter, Kai
Subject(s):Small molecules
Abstract:Determining full model potential energy functions for molecular states that have a `natural' rotationless barrier which protrudes above the potential asymptote, such as the $B,^1Pi_u$ states of alkali dimers, is a challenging problem. The present work extends our previous Direct-Potential-Fit (DPF) analysis of data for the $B,^1Pi_u$ state of Li$_2$footnote{,Y. Huang and R.J. Le Roy, {it J. Chem. Phys.}, {bf 119}, 7398 (2003)} by introducing a more sophisticated model for the long-range tail of the fully analytic `Double Exponential Long-Range' (DELR) potential function form$^a$ that takes account of the interstate coupling that occurs near the asymptotes of $nS+nP$ alkali dimers.footnote{,M. Aubert-Fr{' e}con and G. Hadinger and S. Magnier and S. Rousseau, {it J. Mol. Spectosc.}, {bf 288}, 182 (1998).} This type of analysis is then applied to data for the $B,^1Pi_u$ state of Rb$_2$, and a concurrent extension of the DPF analysis of Seto and Le Royfootnote{J.Y. Seto and R.J. Le Roy, {it J. Chem. Phys.}, {bf 113}, 3067 (2000).} yields an improved fully analytic potential energy function for its ground $X,^1Sigma_g^+$ state. The effect of taking account of the long-range inter-state coupling on the shapes of the outer walls of the $B,^1Pi_u$ state potential functions for these two species will also be examined.
Issue Date:22-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Date Available in IDEALS:2016-01-05

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