Actions for An isotopic mass effect on the intermolecular potential [electronic resource].

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An isotopic mass effect on the intermolecular potential [electronic resource].

Published
Washington, D.C. : United States. National Nuclear Security Administration, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages 266-268 : digital, PDF file
Additional Creators
Los Alamos National Laboratory, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born–Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this paper, the intermolecular dipole–dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born–Oppenheimer surface. Finally, the analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologue thermodynamics.
Report Numbers
E 1.99:la-ur--14-29642
la-ur--14-29642
Subject(s)
Note
Published through SciTech Connect.
09/28/2015.
"la-ur--14-29642"
Chemical Physics Letters 639 ISSN 0009-2614 AM
Michael F. Herman; Robert Patrick Currier; Samuel M. Clegg.
Funding Information
AC52-06NA25396
View MARC record | catkey: 23496874