ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Using the coupled cluster singles and doubles including connected triples model and the augmented correlation consistent polarized valence double zeta basis set extended with a set of 3s3p2d1f1g midbond functions, ab initio helium–, neon–, and argon–cyclopropane ground state intermolecular potential energies are evaluated and fitted to an analytic function including up to four-body interactions. These are the first ab initio potential energy surfaces available for these complexes and are characterized by an absolute minimum of −73.3 cm−1 at a distance on the cyclopropane C3-axis of 3.291 Å, −125.3 cm−1 at 3.435 Å, and −301.1 cm−1 at 3.696 Å for helium, neon, and argon, respectively. The bound van der Waals states are calculated. Two types of tunneling motion cause splittings of these levels: a C3 tunneling between the three equivalent local minima placed in the cyclopropane plane, and a C2 tunneling motion of the rare gas atom between the global minima above and below the cyclopropane plane. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1398102
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