Trajectory calculation of the effectiveness of reagent vibration in the H+2+He→HeH++H or He+H+H+ reactions

Abstract

Articles you may be interested inCan quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction? J. Chem. Phys. 135, 034310 (2011); 10.1063/1.3611400 Dynamical calculations for the H+para, orthoH2 reactions at low temperatures: Effect of rotational energy of reagent H2 molecule J. Chem. Phys. 95, 4154 (1991); 10.1063/1.460771 Effect of vibration on rotational energy transfer. A quasiclassical trajectory study of He+H2Quasiclassical trajectory studies of the H+H2 reaction on an accurate potential energy surface. II. Effect of initial vibration and rotation on reactivity A quasiclassical trajectory study of reagent vibrational excitation effects in the OH+H2→H2O+H reaction It is clear then that there are important dynamical effects in both Reactions (1) and (2). Earlier dynamical calculations are too approximate to allow a meaningful comparison with experiment. The trajectory calculation of North and Leventhal 12 used only a sum of two-body interactions as a model potential and allowed the H2 no initial vibration. The resulting dynamiCS were characteristic of successive twO-body encounters

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

“…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.…”

Quantum infinite order sudden approximation for ion-molecule reactions: Treatment of the He + H2+ system

“…As is seen from Figure 4b, the QCT calculations [3] yield cross sections that, for a given initial vibrational state ui (22), decrease with the energy in the range 1.3 G E,,, G 2 eV, and the maxima seem to appear at lower energies. The experimental results, however, indicate that all the cross sections for ui = 2, 3, 4 seem to have maxima in the above energy range.…”

“…The general trend for these functions is that they decrease when y becomes large enough, although not for any obvious reason. It is well known that the potential of Whitton and Kuntz is only weakly dependent on y and shows no increase as y approaches d 2 [3]. The strong dependence on the (translational) energy is very marked.…”

“…In addition to the RIOSA results, we show those due to the QCT treatment of Whitton and Kuntz [3] and another set of QM results that, unlike the RIOSA, are based only on the collinear arrangement (y = O), i.e. :…”

“…Another interesting feature is the typical energy dependence of the reactive cross sections of the system. The cross sections for the higher initial vibrational states uj 2 2, for instance, show maxima in the energy range 1.3 eV 5 E,,, 5 2eV [2], whereas the quasiclassical trajectory calculations give only monotonically decreasing cross sections in this range [3].…”