An isotopic mass effect on the intermolecular potential
- Tulane Univ., New Orleans, LA (United States). Dept. of Chemistry
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Chemistry Division
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.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation
- Contributing Organization:
- Tulane Univ., New Orleans, LA (United States)
- Grant/Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1325629
- Alternate ID(s):
- OSTI ID: 1244123
- Report Number(s):
- LA-UR-14-29642
- Journal Information:
- Chemical Physics Letters, Vol. 639; ISSN 0009-2614
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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