Reactive molecular collision calculations

Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications

“…(19), which was first introduced by Sorbie and Murrell [109]), of Schinke (21)). The root mean square errors of the diatomic fits are given in Table 2 and the standard deviations for totally 225 points (Npts ) are given in Table 3.…”

“…Kafri, Berry [166,167]: formula (42) with 13 depending on R Kuntz,Roach [121]: formula (42) with Alternative: Lagrange-, spline-, etc.-interpolations (see chapter 2) or combinations: "exponential-spline-Morse-spline-van der Waals" [19] Potentials with more than one minimum symmetric double minimum (NH3: [173]; x coordinate for the umbrella mode):…”

“…We will summarize some criteria for the interpolating functions [17][18][19]: (i) An accurate fit should be achieved with the smallest number of data points.…”

New quantum-dynamical approximation for light-heavy-light chemical reactions in three dimensions theory

“…Although exact quantum calculations on collinear atom-diatom reactions are now commonplace [2], few 3D quantum calculations have been reported. The only exact 3D results that have been published to date are for the H + H 2 reaction [4][5][6] and it is likely that very few exact calculations on 3D reactions more complicated than this will be reported in the near future [7].…”

Investigation of time-dependent semiclassical methods for scattering calculations

“…The theory of molecular collision processes in the last decade has been developed and applied in a vast number of papers, recent reviews being given by Connor [1], "Walker and Light [2] and Dickinson [3]. Concerning quantum mechanical investigations, rather few studies [4][5][6][7][8][9] have been performed within the framework of time-dependent scattering theory, although at first sight it seems to be the most natural and physically appearing formulation of the scattering problem.…”