Related Experiment Video
Updated: Jul 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Rate constant for OH(2 Pi)+O(3P)-->H(2S)+O2(3 Sigma g-) reaction on an improved ab initio potential energy surface
Chuanxiu Xu1, Daiqian Xie, Pascal Honvault
1Key Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Abstract:
The authors report a global potential energy surface for the ground electronic state of HO(2)(X (2)A(")), which improves upon the XXZLG potential [Xu and et al., J. Chem. Phys. 122, 244305 (2005)] with additional high-level ab initio points for the long-range interaction potential in the O+OH channel. Exact J=0 quantum mechanical reaction probabilities were calculated on the new potential and the rate constant for the title reaction was obtained using a J-shifting method. The calculated rate constant is in good agreement with available experimental values and our results predict a significantly lower rate at temperature range below 30 K, offering a possible explanation for the "interstellar oxygen problem."
More Related Videos
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
Molecular Orbital Theory II
MO Theory and Covalent Bonding
Molecular Orbital Theory I
Calculating the Equilibrium Constant
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
Hess's Law
Maxwell-Boltzmann Distribution: Problem Solving
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by