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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-C853-A Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-D8D2-8
Genre: Journal Article

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 Creators:
Warnecke, Sascha1, Author              
Toennies, Jan Peter1, Author              
Tang, K. T., Author
Affiliations:
1Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society, ou_2063297              

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Free keywords: Ab initio calculations; High pressure; Superconductivity models; Boundary value problems; Equations of state
 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.

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Language(s): eng - English
 Dates: 2015-04-032015-04-07
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: BibTex Citekey: toennies4
DOI: 10.1063/1.4916740
 Degree: -

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Title: The Journal of Chemical Physics
Source Genre: Journal
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Affiliations:
Publ. Info: -
Pages: 4 Volume / Issue: 142 (13) Sequence Number: 131102 Start / End Page: - Identifier: ISSN: 0021-9606