scholarly journals Erratum: Classical trajectory study of the decomposition of HCOH⋅+ on a symmetry‐invariant potential‐energy surface [J. Chem. Phys. 96, 1093 (1992)]

1992 ◽  
Vol 97 (2) ◽  
pp. 1612-1613 ◽  
Author(s):  
Ngai Ling Ma ◽  
Leo Radom ◽  
Michael A. Collins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Invariant Potential

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.

THEORETICAL STUDY OF QUASI-CLASSICAL CALCULATIONS FOR THE REACTION Sr + CH3Br

2010 ◽  
Vol 09 (02) ◽  
pp. 487-493 ◽  
Author(s):  
YA-MIN LI ◽  
SHUO WANG
Keyword(s):  
Angular Distribution ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Exothermic Reaction ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Good Comparison ◽  
Calculation Results

The first quasi-classical trajectory (QCT) calculation for the exothermic reaction Sr + CH3Br is carried out based on a constructed London–Eyring–Polanyi–Sato (LEPS) potential energy surface (PES). By QCT calculation, the product SrBr vibration distributions are obtained. The result is in good comparison with the experimental one by Keijzer JF et al. [Chem. Phys.207:261, 1996]. Furthermore, the reaction product SrBr angular distribution and rotational alignment are also obtained. The products are dominantly forward-scattered and the alignment effect is obvious. Fast dynamics mechanism is proposed upon the calculation results.

Classical trajectory study of the decomposition of HCOH⋅+ on a symmetry‐invariant potential‐energy surface

1992 ◽  
Vol 96 (2) ◽  
pp. 1093-1104 ◽  
Author(s):  
Ngai Ling Ma ◽  
Leo Radom ◽  
Michael A. Collins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Invariant Potential

Effect of collision energy on cross sections and product alignments for the C(1D) + H2 (v = 0, j = 0) insertion reactions

2010 ◽  
Vol 88 (5) ◽  
pp. 453-457 ◽  
Author(s):  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Total Angular Momentum ◽  
Collision Energy ◽  
Energy Surface ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Insertion Reactions

Quasi-classical trajectory (QCT) calculations of total reaction probabilities and vibrationally state-resolved reaction probabilities at total angular momentum J = 0 as a function of collision energy for the C(1D) + H2 (v = 0, j = 0) reactions have been performed on an ab initio potential-energy surface [ J. Chem. Phys. 2001, 115, 10701]. In addition, the integral cross sections as a function of collision energy have been carried out for the same reaction. The product rotational alignments have also been calculated, which are almost invariant with respect to collision energies.

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.

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

2019 ◽  
Vol 21 (43) ◽  
pp. 24101-24111 ◽  
Author(s):  
Yang Liu ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Neural Network ◽  
Invariant Potential

The first full-dimensional accurate potential energy surface was developed for the CO + H2O system based on ca. 102 000 points calculated at the CCSD(T)-F12a/AVTZ level using a permutation invariant polynomial-neural network (PIP-NN) method.

Quasi-Classical Trajectory Study of the HO + CO → H + CO2Reaction on a New ab Initio Based Potential Energy Surface

2012 ◽  
Vol 116 (21) ◽  
pp. 5057-5067 ◽  
Author(s):  
Jun Li ◽  
Changjian Xie ◽  
Jianyi Ma ◽  
Yimin Wang ◽  
Richard Dawes ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Classical Trajectory
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