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, the TIQM results produce a noticeably different cross section in comparison with previously reported time-dependent wave packet results. Although the statistical methods reproduce some dynamical features, especially as the energy increases, the marked preference for the forward scattering direction on the DCSs suggests that the reaction mainly follows a direct mechanism.

The C(3P) + O2(3Σg−) → CO2 ↔ CO(1Σ+) + O(1D)/O(3P) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 K

“…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 …”

“…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 .…”

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

“…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.…”

Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction

“…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.…”