scholarly journals Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)]

2014 ◽  
Vol 141 (2) ◽  
pp. 029903
Author(s):  
Luis Miguel Azofra ◽  
Ibon Alkorta ◽  
Steve Scheiner
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Chem Phys

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.

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.

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.

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.

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