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Poster Session

Poster Session I (4pm-6pm CDT)

4:00 pm – 6:00 pm, Tuesday June 4 Session D00
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Full-dimensional quantum dynamics of water in collisions with H

Poster 10
Presenter: Benhui Yang (University of Georgia)
Authors: 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)

Modeling of molecular emission spectra from the interstellar medium requires the

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.

Funding acknowledgement

Work at UGA and Emory are supported by NASA grant No. 80NSSC22K1167.

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