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Poster Session

Poster Session II

4:00 pm – 6:00 pm, Wednesday June 18 Session H00 Oregon Convention Center, Exhibit Hall E
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Full-dimensional quantum rovibrational scattering of NaCl with H2

Poster 12
Presenter: Benhui Yang (University of Georgia)
Authors: Philip Stancil (Professor/Research mentor), Joel Bowman (Emory University), G. Giacolona (Alvernia University), T. Price (Alvernia University), J. Piehl (Penn State University, Berks Campus), Robert Forrey (Penn State Berks), Bikramaditya Mandal (University of Nevada, Las Vegas), Balakrishnan Naduvalath (University of Nevada, Las Vegas)

Molecular collisional rate coefficients are required to predict the abundance of molecular gas

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.

Funding acknowledgement

This work was partially supported by NASA grant No. 80NSSC22K1167.

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