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Ab initio calculations of the Ar-ethane intermolecular potential energy surface using bond function basis sets

Zhang, J.-D.; Li, S.-J.; Tao, F.-M.

Journal of Computational Chemistry 34(8): 673-680

2013

ISSN/ISBN: 1096-987X
PMID: 23175446
DOI: 10.1002/jcc.23179
Accession: 051300646
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The intermolecular potential energy surface (PES) of argon with ethane has been studied by ab initio calculations at the levels of second-order Møller-Plesset perturbation (MP2) theory and coupled-cluster theory with single, double, and noniterative triple configurations (CCSD(T)) using a series of augmented correlation-consistent basis sets. Two sets of bond functions, bf1 (3s3p2d) and bf2 (6s6p4d2f), have been added to the basis sets to show a dramatic and systematic improvement in the convergence of the entire PES. The PES of Ar-ethane is characterized by a global minimum at a near T-shaped configuration with a well depth of 0.611 kcal mol(-1), a second minimum at a collinear configuration with a well depth of 0.456 kcal mol(-1), and a saddle point connecting the two minima. It is shown that an augmented correlation-consistent basis set with a set of bond functions, either bf1 or bf2, can effectively produce results equivalent to the next larger augmented correlation-consistent basis set, that is, aug-cc-pVDZ-bf1 ≈ aug-cc-pVTZ, aug-cc-pVTZ-bf1 ≈ aug-cc-pVQZ. Very importantly, the use of bond functions improves the PES globally, resulting accurate potential anisotropy. Finally, MP2 method is inadequate for accurate calculations, because it gives a potentially overestimated well depth and, more seriously, a poor potential anisotropy.

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