An isotopic mass effect on the intermolecular potential [electronic resource].
- Washington, D.C. : United States. National Nuclear Security Administration, 2015. and 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
- Restrictions on Access:
- Free-to-read Unrestricted online access
- 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.
- Published through SciTech Connect., 09/28/2015., "la-ur--14-29642", Chemical Physics Letters 639 ISSN 0009-2614 AM, and Michael F. Herman; Robert Patrick Currier; Samuel M. Clegg.
- Funding Information:
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