Rotational excitation of aluminium monofluoride (AlF) by He atom at low temperature

Details Rotational excitation of aluminium monofluoride (AlF) by He atom at low temperature Rotational excitation of aluminium monofluoride (AlF) by He atom at low temperature

Mar 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011ap%26ss.332..209g&link_type=abstract

Astrophysics and Space Science, Volume 332, Issue 1, pp.209-217

Astronomy and Astrophysics

Astrophysics

2

Pes, Cc, Collision, Cross Sections, Rate Coefficients

Scientific paper

We report on the calculation of collision induced rotational excitation cross sections and rate coefficients of AlF by He atom at low temperature. These quantities were obtained by first computing the interaction potential energy surface (PES) of the AlF( X 1Σ+)-He(1 S) van der Waals complex at the ab initio Coupled Cluster with Single and Double and perturbative Triple excitations [CCSD(T)] level of theory. The aug-cc-pVQZ Gaussian basis, to which was added a set of bond functions, was used for that purpose. The calculations account for basis set superposition errors (BSSE). The interaction potential presents a minimum of ˜24 cm-1 below the AlF-He dissociation limit. The PES was fitted on a basis of Legendre polynomial functions to allow for the calculation of cross sections in the close-coupling (CC) approach. By averaging these cross sections over a Maxwell-Boltzmann velocity distribution, rate coefficients were inferred at low temperatures ( T≤300 K). From our computations, a propensity towards Δ J=1 transitions is observed.

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