Universidad de Chile. Facultad de Ciencias Físicas y Matemáticas
Doi
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<sup>–1</sup> 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 Cl<sub>2</sub>–phosgene should be revised
