Anomalous kinetics of the reaction between OH and HO2on an accurate triplet state potential energy surface

2019 ◽  
Vol 21 (23) ◽  
pp. 12667-12675 ◽  
Author(s):  
Yang Liu ◽  
Mengna Bai ◽  
Hongwei Song ◽  
Daiqian Xie ◽  
Jun Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Triplet State ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Classical Trajectory ◽  
State Potential ◽  
Kinetics Of

The quasi-classical trajectory predicts the rate coefficient of the OH + HO2→ H2O + O2reaction based on a full dimensional accurate PIP-NN PES, which is fit to 108 000 points calculated at the CCSD(T)-F12a/AVTZ level.

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

2019 ◽  
Vol 21 (3) ◽  
pp. 1408-1416 ◽  
Author(s):  
Junxiang Zuo ◽  
Qixin Chen ◽  
Xixi Hu ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Atomic Oxygen ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Rate Coefficients ◽  
Product Branching

A global potential energy surface for the O(3P) + C2H2reaction is developed and the quasi-classical trajectory study on the potential energy surface reproduce the rate coefficient and product branching ratio.

Dynamics and kinetics of the OH + HO2 → H2O + O2 (1Δg) reaction on a global full-dimensional singlet-state potential energy surface

2020 ◽  
Vol 22 (45) ◽  
pp. 26330-26339
Author(s):  
Xiaoxiao Lu ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Reaction Dynamics ◽  
State Potential ◽  
Kinetics Of

The reaction dynamics and kinetics of OH + HO2 → H2O + O2 on the singlet state were revealed by theory, based on an accurate full-dimensional PES.

scholarly journals Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

2020 ◽  
Vol 22 (7) ◽  
pp. 4276-4276
Author(s):  
Jun Li ◽  
Changjian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Triplet State ◽  
Energy Surface ◽  
Chem Phys ◽  
Kinetics And Dynamics ◽  
State Potential ◽  
Phys Chem Chem Phys

Correction for ‘Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface’ by Jun Li et al., Phys. Chem. Chem. Phys., 2017, 19, 23280–23288.

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

2017 ◽  
Vol 19 (34) ◽  
pp. 23280-23288 ◽  
Author(s):  
Jun Li ◽  
Changjian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Triplet State ◽  
Energy Surface ◽  
Kinetics And Dynamics ◽  
State Potential

A full-dimensional accurate PES for the C(3P) + H2O reaction is developed using the PIP-NN method.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

A quasi-classical trajectory study of the reagent initial rotation quantum state effect on the reaction He + T2+ → HeT+ + T using an improved ab initio potential energy surface

2012 ◽  
Vol 90 (2) ◽  
pp. 230-236 ◽  
Author(s):  
Ningjiu Zhao ◽  
Yufang Liu
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Number ◽  
Relative Velocity ◽  
Energy Surface ◽  
Rotational Quantum Number ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Positive Direction

In this work, we employed the quasi-classical trajectory (QCT) method to study the vector correlations and the influence of the reagent initial rotational quantum number j for the reaction He + T2+ (v = 0, j = 0–3) → HeT+ + T on a new potential energy surface (PES). The PES was improved by Aquilanti co-workers (Chem. Phys. Lett. 2009. 469: 26–30). The polarization-dependent differential cross sections (PDDCSs) and the distributions of P(θr), P([Formula: see text]r), and P(θr, [Formula: see text]r) are presented in this work. The plots of the PDDCSs provide us with abundant information about the distribution of the product angular momentum polarization. The P(θr) is used to describe the correlation between k (the relative velocity of the reagent) and j′ (the product rotational angular momentum). The distribution of dihedral angle P([Formula: see text]r) shows the k–k′–j′ (k′ refers to the relative velocity of the product) correlation. The PDDCS calculations illustrate that the product of this reaction is mainly backward scatter and it has the strongest polarization in the backward and sideways scattering directions. At the same time, the results of the P([Formula: see text]r) demonstrate that the product HeT+ tends to be oriented along the positive direction of the y axis and it tends to rotate right-handedly in planes parallel to the scattering plane. Moreover, the distribution of the P(θr) manifests that the product angular momentum is aligned along different directions relative to k. The direction of the product alignment may be perpendicular, opposite, or parallel to k. Moreover, our calculations are independent of the initial rotational quantum number.

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