New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

Abstract

Using the coupled cluster singles and doubles method together with the recently developed LPol-n (n = ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ basis sets, we calculate the interaction induced electric dipole moment and polarizability of the CO–Ne van der Waals complex. We consider the effect of extending the bases with different sets of mid-bond functions, and after a systematic basis set study carried out at a representative set of intermolecular geometries, we select the aug-cc-pVTZ, the aug-pc-2, the LPol-fs and the TZVPD bases with a set of 3s3p2d1f1g mid-bond functions placed in the middle of the van der Waals bond for the evaluation of the whole interaction induced property surfaces. After having determined the optimal parameters of appropriate analytical functions fitting the interaction induced properties, the resulting surfaces are used in semiclassical calculations of the dielectric and refractivity second virial coefficients of the system. All through this study the results obtained with Dunning's basis set hierarchy and reported in Phys. Chem. Chem. Phys., 11, 9871 (2009) are taken as reference.

Keywords:

• CO–Ne van der Waals complex
• basis sets for interaction induced properties
• electric dipole moment and polarizability
• second virial dielectric and refractivity coefficients

Acknowledgements

It is our pleasure to dedicate this paper to Peter Taylor, a friend and (besides that) a colleague who recently turned sixty, a pioneer in our field of interest, and a great companion at international schools, conferences and, why not, parties. This work was supported by the Spanish Ministerio de Ciencia e Innovación (CTQ2008-01861/BQU and CTQ2011-29311-C02-01 projects), the Xunta de Galicia (INCITE09 314 252 PR project), and by the Foundation for Polish Science within the Homing Plus programme (Homing Plus/2010-1/2), cofinanced from European Regional Development Fund within Innovative Economy Operational Programme. The authors thank the Centro de Supercomputación de Galicia (CESGA) for computing time.