Fit of the potential energy surface for the reaction Ne+H2+→NeH++H using three different functional forms

Abstract

Articles you may be interested inCross sections and rate constants for OH + H2 reaction on three different potential energy surfaces for rovibrationally excited reagents J. Chem. Phys. 135, 194302 (2011); 10.1063/1.3660222 Predicting observables on different potential energy surfaces using feature sensitivity analysis: Application to the collinear H+H2 exchange reaction J. Chem. Phys. 97, 6240 (1992); 10.1063/1.463685 Distributed complex Gaussian basis sets: A useful function space for the solution of predissociation problems via the complex eigenvalue Schrödinger equation. Application to the isotope effect of NeH, NeD J. Chem. Phys. 93, 6642 (1990); 10.1063/1.458932 Potential energy surface for the collinear reaction of Ne and HeHThree different functional forms are fit to a calculated coupled electron pair approach potential energy surface for the reaction Ne+Ht ..... NeH+ +H. Minimum energy pathways and stationary points of the various fits are discussed.represents the H-H distance.

A pulsed-field ionization photoelectron secondary ion coincidence study of the H2+(X,υ+=–15,N+=1)+He proton transfer reaction

“…The quantum calculations predict a very rapid increase of the proton transfer cross section at threshold, corresponding to curvature parameters ͓Eq. 3 Barring important shortcomings in the quantum scattering studies, this suggests that the potential energy surfaces derived for the H 2 + +He system are of significantly higher quality than the H 2 + +Ne surface provided by Pendergast and co-workers, 8 and that the improved accuracy of the surface significantly affects the dynamics calculations. Such low curvature parameters are indicative of longer-lived intermediates.…”

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

“…16. Detailed information of the three different fits and the minimum energy paths is given in [125]. The differences in the fits are seen more clearly when these PESs are used in dynamics calculations: bound state calculations for the rovibrational levels of NeHt and its isotopomeres, quantum scattering studies of long lived resonances for the reaction Ne + Ht ~ NeH+ + H [426] and quasiclassical and approximate quantum mechanical (R-IOSA) studies of the intramolecular isotope effects in proton transfer: Ne + HD+ ~ NeH+ (NeD+) + D (H) [427].…”

Isotopic effects on the stereodynamics for the reactions

“…Reactions of Ne þ H þ 2 =Ne þ HD þ =Ne þ HT þ have been considered as typical ion-molecule reactions by some studies. In 1993, an accurate PES of the ground state of the NeH þ 2 reactive system was presented by Pendergast et al [1] using the coupled-electron approach, whereafter more studies have been conducted based on this PES. Kress et al [2] reported the state-tostate reaction probabilities for zero total angular momentum based on the bending-corrected rotating linear model using quantumdynamics calculations.…”