2015
DOI: 10.1016/j.cplett.2015.09.041
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An isotopic mass effect on the intermolecular potential

Abstract: 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 communication, the intermolecular dipole-dipole interaction between hetero-nuclear diatomic molecules is considered.… Show more

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Cited by 3 publications
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“…This is referred to as an equilibrium isotope effect. In addition, intermolecular interactions with other molecular species differ for different isotopologues [8]. This can result in differences in adsorption and transport of the various isotopologues and also in fractionation between phases that are in equilibrium [9].…”
Section: Introductionmentioning
confidence: 99%
“…This is referred to as an equilibrium isotope effect. In addition, intermolecular interactions with other molecular species differ for different isotopologues [8]. This can result in differences in adsorption and transport of the various isotopologues and also in fractionation between phases that are in equilibrium [9].…”
Section: Introductionmentioning
confidence: 99%