Rotational excitation of protonated hydrogen cyanide (HCNH+) by He atom at low temperature

We report on ab initio coupled-cluster calculations of the interaction potential energy surface for the HCNH⁺–He complex. The aug-cc-pVTZ Gaussian basis, to which is added a set of bond functions placed at mid-distance between HCNH⁺ center of mass and He atom is used. The HCNH⁺ bonds length are set to their values at the equilibrium geometry, i.e., r _e [HC]=1.0780 Å, r _e [CN]=1.1339 Å and r _e [NH]=1.0126 Å. The interaction energy presents a global minimum located $266.9~\mathrm{cm^{-1}}$ below the HCNH⁺–He dissociation limit. Using the interaction potential obtained, we have computed rotational excitation cross sections in the close-coupling approach and downward rate coefficients at low temperature (T≤120 K). It is expected that the data worked out in this study may be beneficial for further astrophysical investigations as well as laboratory experiments.     

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

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.     

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

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 ΔJ=1 transitions is observed.