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Quantum scattering of KCl with He/para-$\mbox{H}_{2}$: potential energy surface and rate coefficients at low temperature |
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| Authors: | E Sahnoun C Nkem A Naindouba K Hammami N Jaïdane L C Owono Owono |
| Institution: | 1.Laboratory for Atomic Molecular Spectroscopy and Applications, Faculty of Science,University Tunis El Manar,Tunis,Tunisia;2.Centre for Atomic Molecular Physics and Quantum Optics, Faculty of Science,University of Douala,Douala,Cameroon;3.Faculty of Fundamental and Applied Sciences,University of Ndjamena,Ndjamena,Chad;4.Department of Physics, Advanced Teachers Training College,University of Yaounde I,Yaounde,Cameroon |
| Abstract: | We present new two- and four-dimensional potential energy surfaces for the KCl(\(\mbox{X}^{1} \varSigma ^{+}\))-He and KCl(\(\mbox{X}^{1} \varSigma ^{+}\))-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 \(78~\mbox{cm}^{-1}\) and \(235~\mbox{cm}^{-1}\) 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 \(\Delta J = 1\) transitions is observed. |
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