Interpolated ab initio quantum scattering for the reaction of OH with HCl

Abstract

Articles you may be interested inAccurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of O + OH reaction J. Chem. Phys. 138, 134117 (2013); 10.1063/1.4795826 Quantum mechanical calculation of the OH + HCl → H 2 O + Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results

Ab initio computed diabatic potential energy surfaces of OH–HCl

“…1 for a survey of the literature. An important aspect of the theoretical studies [2][3][4][5][6] is the potential energy surface for the reaction which was investigated either through the use of semi-empirical models or by means of ab initio electronic structure calculations. Most of these studies concentrate on the transition state for the reaction.…”

Classical and quantum dynamics of the O + CN reaction

“…The generalized discrete variable representation (GDVR) method [13,15] was used to interpolate a smooth energy surface using 484 energy points for each surface. There were 22 points for each coordinate (R CN and R CO ) in a range from 0.83 to 12.97 Å .…”

A five-dimensional quantum scattering model for the type AB+XCD3⇌ABX+CD3 reaction in hyperspherical coordinates: Application to OH+CH4⇌H2O+CH3

“…Tetra-atomic reactions can be treated without any dynamical approximation. [2][3][4][5][6][7][8][9][10][11][12] In the meantime, with the development of modern quantum chemistry theory and supercomputer facility, direct/interpolated ab initio quantum scattering ͑AIQS͒ calculations have also been performed for a few polyatomic reactions [13][14][15][16] from the first principle. Despite those rapid developments, it is still intractable to perform a rigorous quantum scattering study for polyatomic reactions due to the exponential increase of basis size as the degree of freedom of system.…”