Journal
CHEMICAL PHYSICS
Volume 386, Issue 1-3, Pages 88-94Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2011.06.027
Keywords
CO-Ne van der Waals complex basis sets; CCSD(T) interaction energies; Ro-vibrational spectrum
Funding
- Spanish Ministerio de Ciencia e Innovacion [CTQ2008-01861/BQU, BES-2006-12114 FPI]
- Xunta de Galicia
- FEDER (Axuda para Consolidacion e Estructuracion de Unidades de Investigacion Competitivas do Sistema Universitario de Galicia) [2007/050, 2007-2013, IN-CITE09 314 252 PR]
- Foundation for Polish Science [Plus/2010-1/2]
- European Regional Development Fund within Innovative Economy Operational Programme
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Recently we have derived new efficient basis sets for the evaluation of interaction energies in the X-Y (X, Y = He, Ne, Ar) van der Waals complexes. Here we extend the study to the CO-Ne complex. For this, we start with a systematic basis set study, where the LPol, MLPol and Jensen's aug-pc-2 basis sets are considered as starting point (for the Ne atom LPol bases are developed). As reference we take interaction energy results obtained with Dunning's augmented correlation consistent polarized valence basis sets. In all cases we test extensions with different sets of midbond functions. With the selected bases we evaluate CCSD(T) interaction potentials, and to check the potentials further, we obtain the ro-vibrational spectrum of the complex. The results are compared to the available experimental data. (C) 2011 Elsevier B.V. All rights reserved.
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