DOI: 10.1063/1.444630. The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid

The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid

10.1063/1.444630

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Analytical HCl–HCl pair potentials are derived from large quantum mechanical calculations at CEPA-(SD) level. The computed well depth for the dimer is 1.9 kcal/mol. Those pair potentials are used in molecular dynamics simulation studies at T=297 K and ρ=0.8354 g/cm3. The results for the static (e.g., pair distribution functions) and dynamic properties are compared with experimental and other molecular dynamics results. Comparison of the results from different simulation runs allows a check on their sensitivity with respect to the pair potential employed. It turns out that the potential yielding the best fit to the computed interaction energies gives a good representation of properties of liquid HCl. However, a readjustment of this potential—in order to account for well-known deficiencies of the quantum mechanical calculations—results in a slight improvement especially in the mean potential energy and the pressure. Finally, we used the computed pair potential to determine the structure and association energy of (HCl)n clusters with cyclic and chain structure.

Bibliography

Votava, Chr., Ahlrichs, R., & Geiger, A. (1983). The HClâHCl interaction: From quantum mechanical calculations to properties of the liquid. The Journal of Chemical Physics, 78(11), 6841â6848.

Authors 3

Chr. Votava (first)
R. Ahlrichs (additional)
A. Geiger (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:47 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:58 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 5:04 a.m.)
Issued	42 years, 2 months ago (June 1, 1983)
Published	42 years, 2 months ago (June 1, 1983)
Published Print	42 years, 2 months ago (June 1, 1983)

Funders 0

None

BibTeX

@article{Votava_1983, title={The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid}, volume={78}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.444630}, DOI={10.1063/1.444630}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Votava, Chr. and Ahlrichs, R. and Geiger, A.}, year={1983}, month=jun, pages={6841–6848} }

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