TY - JOUR
T1 - Quantum Inelastic Scattering of ArHAr+, HeHHe+, and NeHNe+with He on New Potential Energy Surfaces
AU - Denis-Alpizar, Otoniel
AU - Cabrera-González, Lisan David
AU - Páez-Hernández, Dayan
AU - Pino-Rios, Ricardo
N1 - Publisher Copyright:
© 2022 American Chemical Society.
PY - 2022/7/21
Y1 - 2022/7/21
N2 - The recent interstellar detections of ArH+ and HeH+ have increased the interest in noble molecules. In this work, we develop potential energy surfaces (PESs) at a high level of theory for the HeHHe+ + He, ArHAr+ + He, and NeHNe+ + He complexes and study the collision dynamics. A large number of ab initio energies are computed at the coupled-cluster with single, double, and perturbative triple excitations level of theory for the systems. A grid of energies at the complete basis set limit is fitted to an analytical function for each complex. These PESs are then employed in close-coupling calculations at low collision energies. The rotational state-to-state rate coefficients of HeHHe+ by collision He are compared with previous studies, and an excellent agreement is found. Furthermore, the available quenching rate coefficients for ArH+, HeH+, and NeH+, by He, are compared with those computed in this work, and the rotational de-excitations of the diatoms are more efficient than with the triatomic systems. Finally, a set of rate coefficients for ArHAr+ + He, HeHHe+ + He, and NeHNe+ + He at low temperatures is reported.
AB - The recent interstellar detections of ArH+ and HeH+ have increased the interest in noble molecules. In this work, we develop potential energy surfaces (PESs) at a high level of theory for the HeHHe+ + He, ArHAr+ + He, and NeHNe+ + He complexes and study the collision dynamics. A large number of ab initio energies are computed at the coupled-cluster with single, double, and perturbative triple excitations level of theory for the systems. A grid of energies at the complete basis set limit is fitted to an analytical function for each complex. These PESs are then employed in close-coupling calculations at low collision energies. The rotational state-to-state rate coefficients of HeHHe+ by collision He are compared with previous studies, and an excellent agreement is found. Furthermore, the available quenching rate coefficients for ArH+, HeH+, and NeH+, by He, are compared with those computed in this work, and the rotational de-excitations of the diatoms are more efficient than with the triatomic systems. Finally, a set of rate coefficients for ArHAr+ + He, HeHHe+ + He, and NeHNe+ + He at low temperatures is reported.
KW - astrochemistry
KW - Molecular data
KW - molecular processes
KW - rate coefficients
KW - scattering
UR - http://www.scopus.com/inward/record.url?scp=85135950259&partnerID=8YFLogxK
U2 - 10.1021/acsearthspacechem.2c00131
DO - 10.1021/acsearthspacechem.2c00131
M3 - Article
AN - SCOPUS:85135950259
SN - 2472-3452
VL - 6
SP - 1924
EP - 1929
JO - ACS Earth and Space Chemistry
JF - ACS Earth and Space Chemistry
IS - 7
ER -