- HCl initial level labelled from 2 to 40
- HCl final level labelled from 1 to 39
- He initial level labelled from 1 to 1
- He final level labelled from 1 to 1
- 8 temperatures between 10 K and 300 K
- Units : cm
^{3}s^{-1}

**HCl **

N/A

Reduced Mass = 3.6067 a.m.u.

Three 3D surfaces were calculated, using the CCSD(T) level of theory, with aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets. These calculations were performed at 43 fixed intermolecular distances, R, in the range 2.5-50 a

The 3D PES was fitted according to the expansion proposed by Werner et al., 1989. The fitting procedure was found to provide a good representation of the ab initio points, with differences inferior to 1% on the whole grid (i.e. with an agreement better than ~0.3 cm

- Feller D., Sordo J. A.. A CCSDT study of the effects of higher order correlation on spectroscopic constants. I. First row diatomic hydrides J. Chem. Phys. vol112 : 13 : p5604-5610, 2000
- Peterson K. A., Woon D.~E., Dunning Jr. T.~H..

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H_{2}-> H_{2}+H reaction J. Chem. Phys. vol100 : 10 : p7410-7415, 1994, May - Werner H.-J., Follmeg B., Alexander M.~H., Lemoine D.. Quantum scattering studies of electronically inelastic collisions of CN (X2\Sigma
^{+},A2\Pi) with He J. Chem. Phys. vol91 : 9 : p5425-5439, 1989, November - Boys S.~F., Bernardi F.. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. vol19 : p553--566, 1970, October

Close-coupling (CC) calculations are performed for total energies E

Hyperfine cross sections are obtained in a two step procedure. First, CC calculations are performed just taking into account the rotational energy levels of HCl, which leads to obtain elements of the scatering matrix, S

- Corey G.~C., McCourt F.~R.. Inelastic Differential and Integral Cross Section for Linear Molecule-
^{1}S Atom Scattering: The use of Hund's case (b) representation J. Phys. Chem. vol87 : p2723, 1983

0.2 to 3000 cm

The number of HCl rotational states was adjusted to ensure convergence and include at least 4 closed rotational levels.

Better than a few % for the current PES.

Hyperfine de-excitation rate coefficients are provided among the first 11 rotational levels of HCl (up to j=10), for collisions with He and for temperatures in the range 10-300K. Either the ^{35}Cl and ^{37}Cl nuclei have nuclear spins I=3/2, that split every rotational levels in 4 hyperfine levels for j>1. Rate coefficients thus consider a total of 40 hyperfine levels and apply to both H^{35}Cl and H^{37}Cl isotopologues.

- Lanza M., Lique F.. Collisional excitation of interstellar HCl by He M.N.R.A.S. vol424 : p1261-1267, 2012, August

Status |
Version |
Date |
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Collision added into the database | 1 | 2016-02-09 |

Documentation modified | 2 | 2016-02-29 |