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Sahnoun, E.; Nkem, C.; Naindouba, A.; Hammami, K.; Jaïdane, N.; Owono Owono, L. C., E-mail: sahnoun.emnaa@gmail.com, E-mail: nkechrist@yahoo.fr, E-mail: hammami283@gmail.com2018
AbstractAbstract
[en] We present new two- and four-dimensional potential energy surfaces for the KCl()-He and KCl()-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 and 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 transitions is observed.
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Copyright (c) 2018 Springer Nature B.V.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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