Abstract
The HCl pair-potential is investigated by means of extended quantum chemical computations. These involve highly correlated wave functions obtained from large basis sets within the CEPA. It turns out that repulsive, electrostatic and dispersion interactions are all of great importance. The computed interaction potential is fitted to a simple analytical expression. This is then used to compute the second virial coefficient B(T) and structure factors Sαβ by means of MD calculations. Comparison with previous potentials and corresponding experiments indicates the accuracy of the present potential.
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Votava, C., Ahlrichs, R. (1981). Theoretical Study of the Intermolecular HCL Potential. In: Pullman, B. (eds) Intermolecular Forces. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 14. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-7658-1_9
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DOI: https://doi.org/10.1007/978-94-015-7658-1_9
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