2016
DOI: 10.1021/acs.jpca.5b11477
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State-to-State Dynamics of the Ne + HeH+ (v = 0, j = 0) → NeH+(v′, j′) + He Reaction

Abstract: The dynamics of the Ne + HeH(+)(v = 0, j = 0) → NeH(+)(v', j') + He reaction was analyzed in detail at the state-to-state level. A time-independent quantum mechanical (TIQM) method was applied to calculate rovibrational distributions and differential cross sections (DCSs), in comparison with quasi-classical trajectory and statistical quantum predictions. Possible changes in the dynamical mechanisms that define the process were also investigated as a function of the collision energy. At the lowest energy regime… Show more

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Cited by 19 publications
(28 citation statements)
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“…For this, Gaussian weights centered around the integer values with a full width at half maximum of 0.1 were used. 52,54,55 It is noted that using histogram binning (HB) was found to give comparable results for a similar system. 53 …”
Section: Methodsmentioning
confidence: 98%
See 1 more Smart Citation
“…For this, Gaussian weights centered around the integer values with a full width at half maximum of 0.1 were used. 52,54,55 It is noted that using histogram binning (HB) was found to give comparable results for a similar system. 53 …”
Section: Methodsmentioning
confidence: 98%
“…The QCT simulations used in the present work have been extensively described in the literature. [50][51][52][53] Here, Hamilton's equations of motion are solved using a fourth-order Runge-Kutta method. The time step was ∆t = 0.05 fs which guarantees conservation of the total energy and angular momentum and the initial separation of the reactants was 19 a 0 .…”
Section: Quasi-classical Trajectory Simulationsmentioning
confidence: 99%
“…When going to the heteronuclear (Ng-H-Ng') + , the situation changes even appreciably. The numerous calculations already available [33,34,43,55,[61][62][63][64][65][66][67][68][69][70][71][72][73] unravel, in fact, structurally asymmetric species, the (formal) H + being closer and more tightly bound to the atom having the higher proton affinity (PA). The difference between the PA of Ng and Ng' may actually arrive up to ca.…”
Section: Introductionmentioning
confidence: 99%
“…The value of this potential well depth is therefore of the same order of magnitude of some other related reactive systems involving a diatomic ion formed with hydrogen and a rare gas atom such as HeHeH + (∼ 0.7 eV) or HeNeH + (∼ 0.5 eV). In previous investigations the dynamics of these processes have been studied by a combination of theoretical methods which included statistical techniques [24][25][26][27]. These approaches assume the formation of an intermediate complex between reactants and products and therefore one can learn a lot about the actual dynamics of the process analyzing the performance of these methods.…”
Section: Introductionmentioning
confidence: 99%