Collision induced rotational excitation of AlF ( X 1Σ+) by para-H2 ( j=0)

Details Collision induced rotational excitation of AlF ( X 1Σ+) by para-H2 ( j=0) Collision induced rotational excitation of AlF ( X 1Σ+) by para-H2 ( j=0)

Feb 2012

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2012ap%26ss.337..553g&link_type=abstract

Astrophysics and Space Science, Volume 337, Issue 2, pp.553-561

Astronomy and Astrophysics

Astrophysics

1

Scientific paper

Rotational excitation cross sections and rate coefficients of AlF collisions with para-H2 are computed at low temperature, i.e., for T≤70 K. Prior to collisional calculations, a four-dimensional (4D) potential energy surface (PES) for the AlF-H2 system is calculated at the ab initio Coupled-Cluster level of the theory with an aug-cc-pVQZ Gaussian basis set. This 4D-PES is further reduced to a two-dimensional (2D) PES based on the considerations related to collisional studies with para-H2. The [Al-F] and [H-H] bond lengths are frozen at their experimental equilibrium value r e =1.654369 bohr and r e =1.4011 bohr respectively. The interaction energy presents a global minimum located ˜63 cm-1 below the AlF-H2 dissociation limit. With this PES, cross sections are determined in the Close-Coupling (CC) approach and rate coefficients are inferred by averaging the cross sections over a Maxwell-Boltzman distribution of kinetic energies. These quantities are significantly magnified in comparison with their AlF-He counterparts. The already observed propensity towards Δ J=1 transitions for AlF-He remains.

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