Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state‐to‐state partial cross sections at low total angular momentum for the reaction D+H2→HD+H

1989 ◽  
Vol 91 (2) ◽  
pp. 1038-1042 ◽  
Author(s):  
Normand C. Blais ◽  
Meishan Zhao ◽  
Mirjana Mladenovic ◽  
Donald G. Truhlar ◽  
David W. Schwenke ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Angular Momentum ◽  
Cross Sections ◽  
Total Angular Momentum ◽  
Trajectory Calculations

The dynamics of the Br + HgBr (v = 0, j = 0) → Br2 + Hg reaction based on quasi-classical trajectory calculations

2018 ◽  
Vol 96 (8) ◽  
pp. 926-932 ◽  
Author(s):  
Guan-Qing Ren ◽  
Ai-Ping Fu ◽  
Shu-Ping Yuan ◽  
Tian-Shu Chu
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Relative Velocity ◽  
Total Angular Momentum ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Title Reaction ◽  
Trajectory Calculations ◽  
Angular Momentum Quantum Number

To investigate the dynamics mechanism of the Br + HgBr → Br2 + Hg reaction, the quasi-classical trajectory calculations are performed on Balabanov’s potential energy surface (PES) of ground electronic state. Both the scalar and vector properties are investigated to recognize the dynamics of the title reaction. Reaction probability for the total angular momentum quantum number J = 0 is determined at the collision energies (denoted as Ec) in a range of 1–25 kcal/mol, and the product vibrational distributions are given and compared between Ec = 20 and 40 kcal/mol. Other calculation values characterizing product polarizations including polarization-dependent differential cross sections (PDDCSs), distributions of P(θr), P([Formula: see text]), and P(θr, [Formula: see text]), are all discussed and compared between the two different collision energies in detail to analyze the alignment and orientation characteristics. It is revealed that the products prefer forward scattering and the PDDCSs are anisotropic in the whole range of the scattering angle. The product rotational angular momentum j′ shows a tendency to align perpendicular to the reagent relative velocity k. In fact, the product polarization of the title reaction is weak at both collision energies. In terms of horizontal comparison, the alignment is slightly stronger but the orientation is even less remarkable at higher collision energy.

scholarly journals Change In Total Angular Momentum Within The Z3F0 Titanium Excited State Induced By Collisions With Hydrogen And Nitrogen Molecules

1989 ◽  
Vol 10 (2) ◽  
pp. 93-107 ◽  
Author(s):  
V. Quichaud ◽  
D. Dézert ◽  
J. Aubreton ◽  
D. Degout ◽  
A. Catherinot
Keyword(s):  
Angular Momentum ◽  
Excited State ◽  
Cross Sections ◽  
Total Angular Momentum ◽  
Diatomic Molecules ◽  
Noble Gas ◽  
Excited Level ◽  
Time Resolved ◽  
Time Resolved Spectroscopy

Collisions that produce a change in the total angular-momentum and quenching processes involving the triplet Z3F0 titanium excited level and diatomic molecules have been studied by laser perturbation and time-resolved spectroscopy. The thermally averaged total angular-momentum changing cross sections (z3Fi0→z3Fj0) in units of 10−16cm2 are: σ¯42=3.2±1, 1.4±0.5; σ¯43=13.3±2, 6.8±1; σ¯32 =19.0±2, 7.2±1 , respectively, for nitrogen and hydrogen colliding partners.Large quenching cross sections are obtained, as σ−QN2=53±7, and σ−QH2=38±4 in units of 10-16 cm2. These results are discussed in relation with previous measurements dealing with titanium-noble-gas collisions, and with available published results.

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.

scholarly journals Total Angular Momentum Dichroism of the Terahertz Vortex Beams at the Antiferromagnetic Resonances

2021 ◽  
Vol 126 (15) ◽  
Author(s):  
A. A. Sirenko ◽  
P. Marsik ◽  
L. Bugnon ◽  
M. Soulier ◽  
C. Bernhard ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Total Angular Momentum ◽  
Vortex Beams
Sign in / Sign up

Export Citation Format

Share Document