Munteanu, Cristian R.3; Henriksen, Christian1; Felker, Peter M.4; Fernández, Berta5
1 Department of Applied Mathematics and Computer Science, Technical University of Denmark2 Mathematics, Department of Applied Mathematics and Computer Science, Technical University of Denmark3 University of Corun4 University of California5 University of Santiago de Compostela
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.
Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 2013, Vol 117, Issue 18, p. 3835-3843
Neon; Potential energy surfaces; Quantum chemistry; Chlorine compounds