Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H2 and Ar–HCl
10.1063/1.476510
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The interaction of Ar with H2 and HCl has been studied using Mo/ller–Plesset perturbation theory (MP2, MP3, MP4) and coupled-cluster [CCSD, CCSD(T)] methods with augmented correlation consistent basis sets. Basis sets as large as triply augmented quadruple zeta quality were used to investigate the convergence trends. Interaction energies were determined using the supermolecule approach with the counterpoise correction to account for basis set superposition error. Comparison with the available empirical potentials finds excellent agreement for both binding energies and transition state. For Ar–H2, the estimated complete basis set (CBS) limits for the binding energies of the two equivalent minima and the connecting transition state (TS) are, respectively, 55 and 47 cm−1 at the MP4 level and 54 and 46 cm−1 at the CCSD(T) level, respectively [the XC(fit) empirical potential of Bissonnette et al. [J. Chem. Phys. 105, 2639 (1996)] yields 56.6 and 47.8 cm−1 for H2 (v=0)]. The estimated CBS limits for the binding energies of the two minima and transition state of Ar–HCl are 185, 155, and 109 cm−1 at the MP4 level and 176, 147, and 105 cm−1 at the CCSD(T) level, respectively [the H6(4,3,0) empirical potential of Hutson [J. Phys. Chem. 96, 4237 (1992)] yields 176.0, 148.3, and 103.3 cm−1 for HCl (v=0)]. Basis sets containing diffuse functions of (dfg) symmetries were found to be essential for accurately modeling these two complexes, which are largely bound by dispersion and induction forces. Highly correlated wave functions were also required for accurate results. This was found to be particularly true for ArHCl, where significant differences in calculated binding energies were observed between MP2, MP4, and CCSD(T).

Bibliography

Woon, D. E., Peterson, K. A., & Dunning, T. H. (1998). Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H2 and Ar–HCl. The Journal of Chemical Physics, 109(6), 2233–2241.

Authors 3
  1. David E. Woon (first)
  2. Kirk A. Peterson (additional)
  3. Thom H. Dunning (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 5:50 p.m.)
Indexed 1 month, 3 weeks ago (July 2, 2025, 3:26 p.m.)
Issued 27 years ago (Aug. 8, 1998)
Published 27 years ago (Aug. 8, 1998)
Published Print 27 years ago (Aug. 8, 1998)
Funders 0

None

@article{Woon_1998, title={Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H2 and Ar–HCl}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476510}, DOI={10.1063/1.476510}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Woon, David E. and Peterson, Kirk A. and Dunning, Thom H.}, year={1998}, month=aug, pages={2233–2241} }