Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes

Garold Murdachaew; Krzysztof Szalewicz; Hao Jiang; Zlatko Bačić

doi:10.1063/1.1809604

Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes

Garold Murdachaew, Krzysztof Szalewicz, Hao Jiang, Zlatko Bačić

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A two-dimensional intermolecular potential energy surface (PES) of the He-HCL complex was analyzed using ab initio symmetry-adapted perturbation theory (SAPT). The He-HCL interaction energy was found to be weakly dependent on the HCL bond length at the lowest vibrational states. The accuracy of SAPT PES was analyzed by performing calculations of vibrational levels. The method predicts a dissociation energy of 7.74 cm ^-1 which is more accurate than the experimental value of 10.1±1.2 cm ^-1.

Original language	English (US)
Article number	17
Pages (from-to)	11839-11855
Number of pages	17
Journal	Journal of Chemical Physics
Volume	121
Issue number	23
DOIs	https://doi.org/10.1063/1.1809604
State	Published - Dec 15 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1809604

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abstract = "A two-dimensional intermolecular potential energy surface (PES) of the He-HCL complex was analyzed using ab initio symmetry-adapted perturbation theory (SAPT). The He-HCL interaction energy was found to be weakly dependent on the HCL bond length at the lowest vibrational states. The accuracy of SAPT PES was analyzed by performing calculations of vibrational levels. The method predicts a dissociation energy of 7.74 cm -1 which is more accurate than the experimental value of 10.1±1.2 cm -1.",

author = "Garold Murdachaew and Krzysztof Szalewicz and Hao Jiang and Zlatko Ba{\v c}i{\'c}",

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AU - Jiang, Hao

AU - Bačić, Zlatko

PY - 2004/12/15

Y1 - 2004/12/15

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AB - A two-dimensional intermolecular potential energy surface (PES) of the He-HCL complex was analyzed using ab initio symmetry-adapted perturbation theory (SAPT). The He-HCL interaction energy was found to be weakly dependent on the HCL bond length at the lowest vibrational states. The accuracy of SAPT PES was analyzed by performing calculations of vibrational levels. The method predicts a dissociation energy of 7.74 cm -1 which is more accurate than the experimental value of 10.1±1.2 cm -1.

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Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes

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