The quantitative prediction and lifetime of a pronounced reactive scattering resonance (Chem. Phys. Letters 241 (1995) 229)

On the role of the conical intersection in H+H2 reactive scattering

“…Individual partial wave reaction probabilities change noticeably upon inclusion of the GP, but these changes cancel when the partial waves are summed in the cross sections. The reason for this cancellation is at present a subject of energetic debate, as is the apparent contradiction between these results and those of Kuppermann and co-workers [20,25,27]. It is likely that more experiments will be needed to resolve this dispute.…”

“…Inclusion of the GP was found to change the cross sections significantly, in some cases [25] giving improved agreement with experiment [26]. However, striking features predicted in these calculations (such as GP resonances [27]) have not been found experimentally [7,8], and indeed most [1][2][3][4][5][6][7][8][9] of the experiments are in better agreement with calculations that ignore the GP. More recently, calculations by Kendrick [16,17] predicted that the GP does not change the cross sections at all.…”

Simultaneous Measurement of Reactive and Inelastic Scattering: Differential Cross Section of the H + HD → HD(v′, j′) + H Reaction

“…Calculations by Kuppermann and co-workers in the early 90s predicted significant differences in experimental observables between calculations ignoring and including the GP effect [47,48]. Experimental measurements however were a very good fit to theory that did not take the GP into account [2,[7][8][9]12,49].…”

The Electronic Non‐Adiabatic Coupling Term in Molecular Systems: A Theoretical Approach

“…Since we intend to study the geometrical properties produced by this seam we follow a suggestion by Kuppermann and co-workers [29,120,121] and employ the hyperspherical coordinates (r; y; j) that were found to be suitable for studying topological effects for the HÀ ÀH 2 (and its isotopic analogues) because one of the hyperspherical (angular) coordinates surrounds the seam in case of the pure-hydrogenic case. Consequently, following previous studies [29,[122][123][124], we express the three above-mentioned distances in terms of these coordinates, that is,…”