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Communication: A simple full range analytical potential for H2 b3Σ+u, H - He 2Σ+, and He2 1Σ+g

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Warnecke,  Sascha
Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Toennies,  Jan Peter
Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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http://scitation.aip.org/content/aip/journal/jcp/142/13/10.1063/1.4916740
(Publisher version)

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Citation

Warnecke, S., Toennies, J. P., & Tang, K. T. (2015). Communication: A simple full range analytical potential for H2 b3Σ+u, H - He 2Σ+, and He2 1Σ+g. The Journal of Chemical Physics, 142(13): 131102. doi:10.1063/1.4916740.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-C853-A
Abstract
The Tang-Toennies potential for the weakly interacting systems H2 b3Σ+u, H–He 2Σ+, and He2 1Σ+g is extended down to the united atom limit of vanishing internuclear distance. A simple analytic expression connects the united atom limiting potential with the Tang-Toennies potential in the well region. The new potential model is compared with the most recent ab initio calculations for all three systems. The agreement is better than 20% (H2 and He2) or comparable with the differences in the available ab initio calculations (H–He) over six orders of magnitude corresponding to the entire range of internuclear distances.