2013
DOI: 10.1021/jp401608s
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Reactive Scattering for Different Isotopologues of the H3 System: Comparison of Different Potential Energy Surfaces

Abstract: Reaction probabilities and cross sections for the ion-neutral molecule collision H(-) + H2 and its different isotopologues are presented. Quasi-classical trajectory, time-independent, and time-dependent quantum calculations are compared with experimental results. In the calculations, three different ab initio potentials have been used to clarify their applicability.

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Cited by 10 publications
(2 citation statements)
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“…A comparison of reaction cross sections obtained using different available potential energy surfaces was made at collision energies above 0.3 eV in Ref. [21]. There is also a study using the variational transition-state method, which gave the rate coefficient of the order of 10 −23 cm 3 /s at 30 K [22].…”
Section: Fig 1 H −mentioning
confidence: 99%
“…A comparison of reaction cross sections obtained using different available potential energy surfaces was made at collision energies above 0.3 eV in Ref. [21]. There is also a study using the variational transition-state method, which gave the rate coefficient of the order of 10 −23 cm 3 /s at 30 K [22].…”
Section: Fig 1 H −mentioning
confidence: 99%
“…In a guided ion beam experiment, the barrier height of reaction (1) was found to be about 330 meV [17]. Numerous further theoretical investigations followed, most of which considered energies above the potential barrier (see e. g. [18,19,20]). For temperatures in the range of a few Kelvin, colliding reactants can generally not overcome this barrier but will chiefly react via tunneling, the probability of which typically increases with lower temperature because of greater lifetimes of intermediate ion-molecule complexes [21].…”
mentioning
confidence: 99%