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.

Comment on “Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications” by Safaei et al., Phys. Chem. Chem. Phys., 2019, 21, 8445

2019 ◽  
Vol 21 (37) ◽  
pp. 21162-21165 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Chemical Kinetics ◽  
Hydroxyl Radicals ◽  
Energy Surface ◽  
Chem Phys ◽  
Rate Model ◽  
Oxidation Reactions ◽  
Kinetics Of ◽  
Phys Chem Chem Phys

This communication resolves the disagreement in the chemical kinetics of the imidazole + OH reaction using a more rigorous master equation/Rice–Ramsperger–Kassel–Marcus rate model on a more comprehensive potential energy surface.

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.

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.

Potential Energy Surfaces

1996 ◽  
Author(s):  
Tomas Baer ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Electronic State ◽  
Diatomic Molecule ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Electronic States ◽  
Dissociation Energies ◽  
State Potential ◽  
Energy Surfaces

Properties of potential energy surfaces are integral to understanding the dynamics of unimolecular reactions. As discussed in chapter 2, the concept of a potential energy surface arises from the Born-Oppenheimer approximation, which separates electronic motion from vibrational/rotational motion. Potential energy surfaces are calculated by solving Eq. (2.3) in chapter 2 at fixed values for the nuclear coordinates R. Solving this equation gives electronic energies Eie(R) at the configuration R for the different electronic states of the molecule. Combining Eie(R) with the nuclear repulsive potential energy VNN(R) gives the potential energy surface Vi(R) for electronic state i (Hirst, 1985). Each state is identified by its spin angular momentum and orbital symmetry. Since the electronic density between nuclei is different for each electronic state, each state has its own equilibrium geometry, sets of vibrational frequencies, and bond dissociation energies. To illustrate this effect, vibrational frequencies for the ground singlet state (S0) and first excited singlet state (S1) of H2CO are compared in table 3.1. For a diatomic molecule, potential energy surfaces only depend on the internuclear separation, so that a potential energy curve results instead of a surface. Possible potential energy curves for a diatomic molecule are depicted in figure 3.1. Of particular interest in this figure are the different equilibrium bond lengths and dissociation energies for the different electronic states. The lowest potential curve is referred to as the ground electronic state potential. The primary focus of this chapter is the ground electronic state potential energy surface. In the last section potential energy surfaces are considered for excited electronic states. A unimolecular reactant molecule consisting of N atoms has a multidimensional potential energy surface which depends on 3N-6 independent coordinates. For the smallest nondiatomic reactant, a triatomic molecule, the potential energy surface is four-dimensional (three independent coordinates plus the energy). Since it is difficult, if not impossible, to visualize surfaces with more than three dimensions, methods are used to reduce the dimensionality of the problem in portraying surfaces. In a graphical representation of a surface the potential energy is depicted as a function of two coordinates with constraints placed on the remaining 3N-8 coordinates.

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born–Oppenheimer approximation.

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