A close coupling study of the bending relaxation of H2O by collision with He

Thierry Stoecklin; Lisán David Cabrera-González; Otoniel Denis-Alpizar; Dayán Páez-Hernández

doi:10.1063/5.0047718

A close coupling study of the bending relaxation of H₂O by collision with He

Thierry Stoecklin, Lisán David Cabrera-González, Otoniel Denis-Alpizar, Dayán Páez-Hernández

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12 Citations (Scopus)

Abstract

We present a close coupling study of the bending relaxation of H₂O by collision with He, taking explicitly into account the bending-rotation coupling within the rigid-bender close-coupling method. A 4D potential energy surface is developed based on a large grid of ab initio points calculated at the coupled-cluster single double triple level of theory. The bound states energies of the He-H₂O complex are computed and found to be in excellent agreement with previous theoretical calculations. The dynamics results also compare very well with the rigid-rotor results available in the Basecol database and with experimental data for both rotational transitions and bending relaxation. The bending-rotation coupling is also demonstrated to be very efficient in increasing bending relaxation when the rotational excitation of H₂O increases.

Original language	English
Article number	144307
Journal	Journal of Chemical Physics
Volume	154
Issue number	14
DOIs	https://doi.org/10.1063/5.0047718
Publication status	Published - 14 Apr 2021

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "We present a close coupling study of the bending relaxation of H2O by collision with He, taking explicitly into account the bending-rotation coupling within the rigid-bender close-coupling method. A 4D potential energy surface is developed based on a large grid of ab initio points calculated at the coupled-cluster single double triple level of theory. The bound states energies of the He-H2O complex are computed and found to be in excellent agreement with previous theoretical calculations. The dynamics results also compare very well with the rigid-rotor results available in the Basecol database and with experimental data for both rotational transitions and bending relaxation. The bending-rotation coupling is also demonstrated to be very efficient in increasing bending relaxation when the rotational excitation of H2O increases.",

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AU - Stoecklin, Thierry

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AU - Denis-Alpizar, Otoniel

AU - Páez-Hernández, Dayán

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N2 - We present a close coupling study of the bending relaxation of H2O by collision with He, taking explicitly into account the bending-rotation coupling within the rigid-bender close-coupling method. A 4D potential energy surface is developed based on a large grid of ab initio points calculated at the coupled-cluster single double triple level of theory. The bound states energies of the He-H2O complex are computed and found to be in excellent agreement with previous theoretical calculations. The dynamics results also compare very well with the rigid-rotor results available in the Basecol database and with experimental data for both rotational transitions and bending relaxation. The bending-rotation coupling is also demonstrated to be very efficient in increasing bending relaxation when the rotational excitation of H2O increases.

AB - We present a close coupling study of the bending relaxation of H2O by collision with He, taking explicitly into account the bending-rotation coupling within the rigid-bender close-coupling method. A 4D potential energy surface is developed based on a large grid of ab initio points calculated at the coupled-cluster single double triple level of theory. The bound states energies of the He-H2O complex are computed and found to be in excellent agreement with previous theoretical calculations. The dynamics results also compare very well with the rigid-rotor results available in the Basecol database and with experimental data for both rotational transitions and bending relaxation. The bending-rotation coupling is also demonstrated to be very efficient in increasing bending relaxation when the rotational excitation of H2O increases.

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A close coupling study of the bending relaxation of H₂O by collision with He

Abstract

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