Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H

Detailed Energy Dependences of Cross Sections and Rotational Distributions for the Ne + H2+ → NeH+ + H Reaction

“…Perhaps the most relevant feature may be the dominant role played by metastable states and its influence on potentially measurable dynamical quantities. , These metastable states can originate on a purely dynamical basis or, alternatively, may be formed by means of a mixed contribution, from a minimum in the strong interaction region of the potential energy surface (PES) and a dynamical trapping owing to the existence of effective potential barriers. Several recent examples have appeared in the literature, demonstrating that the latter case leads to a dense spectrum of rather long-lived metastable states. , These states, as is well-known, may appear as sharp peaks, minima, or shoulders in the state-to-state, fixed J reactive probability as a function of total energy. However, the fingerprints of the resonance pattern do rarely survive when adequately summing up and averaging the reaction probabilities over product states and partial waves, so that they are easily smoothed out .…”

Statistical properties of quantum probability fluctuations in complex-forming chemical reactions

“…[4][5][6] Since that time, it was observed that the energy-dependence of quantum reaction probabilities involve sharp fluctuations whose amplitudes tend to decrease as the energy increases. [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] In the present work, we have proposed a statistical analysis of these fluctuations based in part on classical S-matrix theory, [39][40][41][42] and in part on a few assumptions, the main ones being a chaotic classical dynamics and the validity of MPPST 35 them to the benchmark H + + H 2 reaction. 14 In conclusion, we believe that the statistical tools proposed in this paper should help analyzing future quantum scattering calculations on complex-forming chemical reactions and related processes.…”

“…7,28 Since then, many studies have confirmed the previous observations. [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] The origin of the sharp fluctuations is rather well understood. The study of Smith life-time matrix 6,29,30 indeed reveals that fluctuations are resonance structures due to dense sets of metastable states above the dissociation limit of the intermediate complex.…”

Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl Reaction

“…[17][18][19][20][21][22][23] However, much less information is available concerning the high-energy regions of the PES that can be assessed in H + HCl dynamics experiments using translationally excited H atoms. [24][25][26][27] The first globally realistic Cl-H-H PES was calculated by Baer and Last, 26 and a more recent PES was published by Truhlar et al 27 Therefore, a scaled PES has been computed by Bian and Werner (BW2) 28 to get the dissociation energies right.…”

“…Due to the relatively low collision energies employed in the Cl + H 2 dynamics experiments, these studies provided detailed information about the region of the HClH potential energy surface (PES) close to the threshold of reaction. − However, much less information is available concerning the high-energy regions of the PES that can be assessed in H + HCl dynamics experiments using translationally excited H atoms. − The first globally realistic Cl−H−H PES was calculated by Baer and Last, and a more recent PES was published by Truhlar et al Therefore, a scaled PES has been computed by Bian and Werner (BW2) to get the dissociation energies right. The H 2 Cl reaction system was presented by Bian et al .…”