Relaxation of ArH+ by collision with He: Isotopic effects

García-Vázquez R.M.; Márquez-Mijares M.; Rubayo-Soneira J.; Denis-Alpizar O.

dc.contributor.author	García-Vázquez R.M.
dc.contributor.author	Márquez-Mijares M.
dc.contributor.author	Rubayo-Soneira J.
dc.contributor.author	Denis-Alpizar O.
dc.date.accessioned	2020-09-02T22:18:54Z
dc.date.available	2020-09-02T22:18:54Z
dc.date.issued	2019
dc.identifier	10.1051/0004-6361/201935712
dc.identifier.citation	631, , -
dc.identifier.issn	00046361
dc.identifier.uri	https://hdl.handle.net/20.500.12728/4655
dc.description	Context. The study of noble gas compounds has gained renewed interest thanks to the recent detection of ArH+ in the interstellar medium (ISM). The analysis of physical-chemical conditions in the regions of the ISM where ArH+ is observed requires accurate collisional data of ArH+ with He, H2, electrons, and H. Aims. The main goals of this work are to compute the first three-dimensional potential energy surface (PES) to study the interaction of ArH+ with He, analyze the influence of the isotopic effects in the rate coefficients, and evaluate the rovibrational relaxation rates. Methods. Two ab initio grids of energy were computed at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) level of theory using the augmented correlation consistent polarized quadruple, and quintuple zeta basis sets (aug-cc-pVQZ, and aug-cc-pV5Z) and a grid at the complete basis set limit was determined. The analytical representation of the PES was performed using the reproducing kernel Hilbert space (RKHS). The dynamics of the system was studied using the close coupling method. Results. The differences in the rate coefficients for the isotopes 36ArH+38ArH+, and 40ArH+ in collision with He are negligible. However, the rotational rates for the collision of ArD+ with He cannot be estimated from those for ArH++He. Comparison with previous rates for the 36ArH++He collision showed discrepancies for Δj > 2, and in the case of high initial rotational states of 36ArH+ differences were found even for Δj = 1. The rates for transitions between different vibrational states were also examined. Finally, new sets of rotational rates for 36ArH++He and 36ArD++He are reported. © 2019 ESO.
dc.language.iso	en
dc.publisher	EDP Sciences
dc.subject	Astrochemistry
dc.subject	ISM: molecules
dc.subject	Molecular data
dc.subject	Molecular processes
dc.subject	Scattering
dc.subject	Helium
dc.subject	Isotopes
dc.subject	Numerical methods
dc.subject	Potential energy
dc.subject	Quantum chemistry
dc.subject	Scattering
dc.subject	Astrochemistry
dc.subject	Close-coupling method
dc.subject	Complete basis set limit
dc.subject	ISM: molecules
dc.subject	Molecular data
dc.subject	Molecular process
dc.subject	Perturbative triple excitations
dc.subject	Reproducing Kernel Hilbert spaces
dc.subject	Chemical analysis
dc.title	Relaxation of ArH+ by collision with He: Isotopic effects
dc.type	Article