Full-dimensional quantum dynamics of water in collisions with H
POSTER
Abstract
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.
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.
Presenters
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Benhui Yang
University of Georgia
Authors
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Benhui Yang
University of Georgia
-
Chen Qu
Emory Univeristy
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Phillip Stancil
University of Georgia
-
Joel Bowman
Emory University
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Dongzheng Yang
University of New Mexico
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Hua Guo
University of New Mexico
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Robert Forrey
Penn State University, Berks Campus, Penn State Berks
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Balakrishnan Naduvalath
University of Nevada, Las Vegas, University of Nevada - Las Vegas