He–, Ne–, and Ar–phosgene intermolecular potential energy surfaces
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He–, Ne–, and Ar–phosgene intermolecular potential energy surfacesDate
2013-04-12Citation
Munteanu CR, Henriksen C, Felker PM, Fernández B. He–, Ne–, and Ar–phosgene intermolecular potential energy surfaces. J Phys Chem. 2013;117(18):3835-3843
Abstract
[Abstract] Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He–, Ne–, and Ar–phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and double augmented (Ne and Ar complexes) correlation-consistent polarized valence triple-ζ basis sets extended with a set of 3s3p2d1f1g midbond functions. These basis sets were selected after systematic basis set studies carried out at geometries close to those of the surface minima. The He–, Ne–, and Ar–phosgene surfaces were found to have absolute minima of −72.1, −140.4, and −326.6 cm–1 at distances between the rare-gas atom and the phosgene center of mass of 3.184, 3.254, and 3.516 Å, respectively. The potentials were further used in the evaluation of rovibrational states and the rotational constants of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2–phosgene should be revised.
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This document is the unedited author's version of a submmited work that was subsequently accepted for publication in The Journal of Physical Chemistry, copyright © American Chemical Society after peer review. To access the final edited and published work see ACS Publications web page.
ISSN
1089-5639
1520-5215
1520-5215