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Titulo: The He-, Ne-, and Ar-Phosgene Intermolecular Potential Energy Surfaces
Tipo: revista internacional
Fecha: 5,2013
Revista: J. Phys. Chem. A
JCR Journal; Impact Factor:
Volumen: 117(18)
Paginas: 3835-3843
ISSN: 1089-5639
Editorial: American Chemical Society
doi: 10.1021/jp3110024
Pubmed ID: 23617631


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 Ĺ, 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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