Quantum scattering of KCl with He/para- H 2 \(\mbox{H}_{2}\) : potential energy surface and rate coefficients at low temperature

• Published in: Astrophysics and space science Vol. 363; no. 9; pp. 1 - 9
• Main Authors: Sahnoun, E, Nkem, C, Naindouba, A, Hammami, K, Jaïdane, N, L C Owono Owono
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Nature B.V 01.09.2018
• Subjects: Astrophysics; Cross-sections; Dissociation; Low temperature; Mathematical analysis; Potential energy; Velocity distribution
• ISSN: 0004-640X; 1572-946X
• DOI: 10.1007/s10509-018-3408-9

We present new two- and four-dimensional potential energy surfaces for the KCl(X1Σ+\(\mbox{X}^{1} \varSigma ^{+}\))-He and KCl(X1Σ+\(\mbox{X}^{1} \varSigma ^{+}\))-para-H2 systems calculated with the internuclear distances of KCl and H2 frozen at their experimental minimum energy. The CCSD(T) level of theory with aug-cc-pVQZ/AQZP basis sets is used. The potential surfaces present well depths of about 78cm−1\(78~\mbox{cm}^{-1}\) and 235cm−1\(235~\mbox{cm}^{-1}\) below the dissociation limit of the above interacting systems respectively. With these potential surfaces, cross sections are obtained in the close coupling scheme and rate coefficients inferred by averaging the cross sections over a Maxwell-Boltzmann velocity distribution for temperature below 50 K. A propensity towards ΔJ=1\(\Delta J = 1\) transitions is observed.