Bulletin of the American Physical Society
55th Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics
Monday–Friday, June 3–7, 2024; Fort Worth, Texas
Session D00: Poster Session I (4pm-6pm CDT)
4:00 PM,
Tuesday, June 4, 2024
Room: Hall BC
Abstract: D00.00010 : Full-dimensional quantum dynamics of water in collisions with H*
Presenter:
Benhui Yang
(University of Georgia)
Authors:
Benhui Yang
(University of Georgia)
Chen Qu
(Emory Univeristy)
Phillip Stancil
(University of Georgia)
Joel Bowman
(Emory University)
Dongzheng Yang
(University of New Mexico)
Hua Guo
(University of New Mexico)
Robert Forrey
(Penn State Berks)
Balakrishnan Naduvalath
(University of Nevada - Las Vegas)
calculation of rate coefficients for excitation by collisions with abundant species.
Water is an abundant molecule in a variety of astrophysical environments,
and has been the focus of countless theoretical astrophysical studies and observations.
In this work we report full-dimensional state-to-state and total quenching cross sections
and rate coefficients from some selected rotational J Ka,Kc states in vibrational states of
(v1,v2,v3)=(010) and (100) for both para- and ortho-H2O in collisions with H,
v1, v2, v3 are quantum numbers for the fundamental vibrational modes of water.
The high level ab initio potential energy surface (PES)
used in the scattering calculations were fitted using a two-component invariant polynomial method.
Our total vibrational quenching cross sections
are also compared with the results of Cabrera-Gonzalez et al., which were calculated on
a 4D PES with the Rigid-bender close-coupling method.
*Work at UGA and Emory are supported by NASA grant No. 80NSSC22K1167.
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