The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction

Manthe U, Capecchi G, Werner HJ (2004)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(21): 5026-5030.

Journal Article | Published | English

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Accurate quantum calculations investigating the thermal rate constant of the H-2+Cl-->H+HCl on a new ab initio potential energy surface including spin-orbit coupling are presented. A detailed comparison with previous results based on a non-relativistic potential energy surface is given. The present calculations confirm that spin orbit effects on the thermal rate constant of the title reaction can be described as a shift of the asymptotic potential of the reactants.
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Manthe U, Capecchi G, Werner HJ. The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2004;6(21):5026-5030.
Manthe, U., Capecchi, G., & Werner, H. J. (2004). The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(21), 5026-5030.
Manthe, U., Capecchi, G., and Werner, H. J. (2004). The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6, 5026-5030.
Manthe, U., Capecchi, G., & Werner, H.J., 2004. The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(21), p 5026-5030.
U. Manthe, G. Capecchi, and H.J. Werner, “The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, 2004, pp. 5026-5030.
Manthe, U., Capecchi, G., Werner, H.J.: The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 6, 5026-5030 (2004).
Manthe, Uwe, Capecchi, G., and Werner, H. J. “The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6.21 (2004): 5026-5030.
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