Time-dependent quantum mechanical wave packet study of the He+H2+(v,j)→HeH++H reaction

Abstract

A detailed three-dimensional time-dependent quantum dynamical study of the He+H(2) (+)(v=0-3,j=0)-->HeH(+)+H reaction is reported for different vibrational v states of H(2) (+) in its ground rotational (j=0) state over a range of translational E(trans) energies on an accurate ab initio potential energy surface published by Palmieri et al. Plots of reaction probability as a function of total energy E reveal a large number of oscillations indicating the presence of a number of reactive scattering resonances. When averaged over total angular momentum J, some of the oscillations survive, indicating that they may be amenable to experimental observation. A comparison of our present results with our earlier results on the McLaughlin-Thompson-Joseph-Sathyamurthy surface and the experimental results from different research groups reveal a good deal of agreement as well as some discrepancies between theory and experiment at the level of state-selected gas phase dynamics.

Chemical reaction dynamics of Rydberg atoms with neutral molecules: A comparison of molecular-beam and classical trajectory results for the H(n)+D2→HD+D(n′) reaction

“…Longranged potential interactions and the generic existence of deep binding wells have thus far restricted accurate quantum calculations to single partial-wave scattering, i.e., zero impact parameter. 19 Recently, however, Last et al 20 and Panda and Sathyamurthy et al 21 have accomplished approximate quantum calculations on H + +H 2 and He + +H 2 , respectively. Thus, we adopt the quasiclassical trajectory ͑QCT͒ methodology to model the system.…”

A time-dependent wave-packet quantum scattering study of the reaction H2+(v=–2,4,6;j=1)+He→HeH++H

“…Using the PES of Palmieri et al, 9 Panda and Sathyamurthy 33 have recently carried out a time-dependent wave-packet quantum studies for the H 2 + ͑v = 1-3 , j =0͒ +He → HeH + + H reaction in the total-energy range of 0.9-1.4 eV. The three-dimensional scattering calculations within the coupled state ͑CS͒ approximation 42,43 revealed the vibrational enhancement of reaction cross section and the survival of reactive resonances in the calculated reaction probability with J averaging, where J is the total angular momentum of the reactive system.…”

“…Remarkable progress on molecular reaction dynamics calculations has been made in recent years due partly to the ability of determining accurate potential-energy surfaces ͑PESs͒ for simple reactive systems from ab initio quantum calculations. There are various analytical PESs developed for the H 2 + + He reaction system, [2][3][4][5][6][7][8][9][10] which have enabled extensive quasiclassical trajectory [11][12][13][14][15][16][17][18][19] ͑QCT͒ and quantum dynamics calculations [20][21][22][23][24][25][26][27][28][29][30][31][32][33] to elucidate the underlying reaction mechanism of this proton transfer reaction. These include the earlier developed semiempirical diatomic-in-molecules 2 PES and the most widely used Mclaughlin-Thompson-Joseph-Sathyamurthy 4-6 PES.…”

Time Dependent Wave Packet Study of the H<sup>-</sup>+ H<sub>2</sub> Nonreactive Scattering

“…The ion-molecule reactions are of interest in understanding the collision processes in interstellar media, the plasma, and high-energy physic studies [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24]. However, there have been a number of experimental and theoretical studies on the reaction cross sections of H − + H 2 reactions and its isotopic variants [10][11][12][13][14][15][16].…”

“…However, there have been a number of experimental and theoretical studies on the reaction cross sections of H − + H 2 reactions and its isotopic variants [10][11][12][13][14][15][16]. Experimentally, Michels and Paulson [15] measured the reaction cross sections for the collisions of H − and D − with H 2 , D 2 , and HD using the tandem mass spectrometer (TMS).…”