Abstract
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 ΔJ=1 transitions for AlF-He remains.
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Gotoum, N., Hammami, K., Owono Owono, L.C. et al. Collision induced rotational excitation of AlF (X 1Σ+) by para-H2 (j=0). Astrophys Space Sci 337, 553–561 (2012). https://doi.org/10.1007/s10509-011-0874-8
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DOI: https://doi.org/10.1007/s10509-011-0874-8