Bulletin of the American Physical Society
56th Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics
Monday–Friday, June 16–20, 2025; Portland, Oregon
Session H00: Poster Session II (4:00PM - 6:00PM PT)
4:00 PM,
Wednesday, June 18, 2025
Oregon Convention Center
Room: Exhibit Hall E
Abstract: H00.00012 : Full-dimensional quantum rovibrational scattering of NaCl with H2*
Presenter:
Benhui Yang
(University of Georgia)
Authors:
Benhui Yang
(University of Georgia)
Philip Stancil
(Professor/Research mentor)
Joel Mark Bowman
(Emory University)
G. Giacolona
(Alvernia University)
T. J Price
(Alvernia University)
J. Piehl
(Penn State University, Berks Campus)
Robert C Forrey
(Penn State Berks)
Bikramaditya Mandal
(University of Nevada, Las Vegas)
Balakrishnan Naduvalath
(University of Nevada, Las Vegas)
not in local thermodynamic equilibrium in the interstellar medium.
NaCl has been widely observed in a variety of interstellar regions and its
collisional rate coefficients with the dominant collision partner H2
are of astrophysical importance.
In this work, we present a full-dimensional quantum study of rovibrationally
inelastic scattering of NaCl with H2 using
a six-dimensional potential energy surface constructed
with high-level ab initio calculations and an invariant polynomial fitting.
The scattering calculations were carried out for both rotational and rovibrational
transitions of NaCl induced by para- and ortho-H2.
Cross sections for rotational transitions from j1=0-30 of NaCl in the
ground vibrational state were computed for collision energies ranging from 1 to
5000 cm-1. For rovibrational transitions,
state-to-state quenching cross sections were calculated for
the vibrational quenching in NaCl(v1=1, j1)+H2(v2=0, j2) --
NaCl(v'1=0, j1')+H2(v2'=0, j2') collisions,
with j1=0-1. State-to-state rate coefficients ranging from 5 to 1000 K are
presented for both para-H2 and ortho-H2) collision partners.
*This work was partially supported by NASA grant No. 80NSSC22K1167.
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