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• W37341274 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." @default.
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• W37341274 date "1981-01-01" @default.
• W37341274 modified "2023-09-23" @default.
• W37341274 title "Theoretical Study of the Intermolecular HCL Potential" @default.
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• W37341274 doi "https://doi.org/10.1007/978-94-015-7658-1_9" @default.
• W37341274 hasPublicationYear "1981" @default.
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