Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N2–N2 system

2018 ◽  
Vol 148 (5) ◽  
pp. 054309 ◽  
Author(s):  
R. L. Macdonald ◽  
R. L. Jaffe ◽  
D. W. Schwenke ◽  
M. Panesi
Keyword(s):  
Classical Trajectory ◽  
Coarse Grain ◽  
Trajectory Method

Reagent vibrational, rotational and isotopic effects on stereodynamics of the H + OCl → OH + Cl reaction

2014 ◽  
Vol 13 (01) ◽  
pp. 1450002
Author(s):  
Ruifeng Lu ◽  
Zhenyu Xu ◽  
Yunhui Wang
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Title Reaction ◽  
Generalized Polarization ◽  
Trajectory Method ◽  
Isotopic Effects

The quasi-classical trajectory method has been employed to investigate the initial vibrational and rotational effects of the title reaction on an improved ab initio potential energy surface for the 11A′ state. Meanwhile, isotopic effect has also been studied at collision energy of 19 kcal/mol. The product rotational alignment factor 〈P2(j′ • k)〉, angular distributions of P(ϕr), P(θr) and the generalized polarization dependent differential cross-sections have been calculated. The- results show that the reagent vibrational excitation generally strengthens the product alignment perpendicular to the reagent relative velocity vector k and affects the product scattering preference, and the rotational excitation has the same trend from j = 0 to 2 except for the higher excitation of j = 3. Further, the substitution of atom H with D leads to a stronger product alignment while changes some stereodynamical properties subtly.

Stereodynamics study of the O+ + D2 (υ = 0, j = 0–2) → OD+ + D reaction

2012 ◽  
Vol 90 (3) ◽  
pp. 256-261 ◽  
Author(s):  
Jiawu Chen ◽  
Xinguo Liu ◽  
Qinggang Zhang
Keyword(s):  
Cross Sections ◽  
Rotational Quantum Number ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Molecule Reaction ◽  
Quantum Numbers ◽  
Vector Correlations ◽  
Trajectory Method

The vector correlations between products and reagents for the ion–molecule reaction O+ + D2 → OD+ + D with different rotational quantum numbers (j = 0, 1, or 2) were explored theoretically using the quasi-classical trajectory method (QCT) on a Martìnez–Millán–González (MMG) surface. The three angular distributions P(θr), P([Formula: see text]), and P(θr,[Formula: see text]), as well as four polarization-dependent differential cross sections (PDDCSs) were calculated. The results indicate that a reagent’s rotational excitation greatly influences both the vector correlations of k–k′, k–j′, and k–k′–j′ and the PDDCSs of the title reaction, which means the reactivity is very sensitive to the rotational quantum number.

QUASI-CLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ca + CH3Br

2009 ◽  
Vol 08 (05) ◽  
pp. 861-870 ◽  
Author(s):  
HAIYANG ZHONG ◽  
WEN WEN XIA ◽  
LING ZHENG GU ◽  
LI YAO
Keyword(s):  
Cross Section ◽  
Reaction Cross Section ◽  
Collision Energy ◽  
Dynamical Property ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Vibrational Distribution ◽  
Rotational Distribution ◽  
Trajectory Method ◽  
Peak Value

The dynamical property of ground state CaBr formed in the reaction of Ca atom with CH 3 Br has been studied with the quasi-classical trajectory method based on a constructed extended London-Eyring-Polanyi-Sato potential energy surface. In this paper, we report state-to-state distributions in the reaction of Ca with CH 3 Br . They are vibrational distribution, rotational distribution, rotational alignments of the product CaBr , and reaction cross section, which are under detailed investigation. The vibrational distribution of CaBr clearly shows that the peak is located at v = 8 at collision energy E col = 12.22 kcal / mol . The calculated results also show that the peak value of rotational population of the product CaBr is located at J = 50 at collision energy 12.22 kcal/mol. The reaction cross section increases with the increasing collision energy from 0.15 to 0.53 eV. The product rotational alignments deviate slightly from -0.5 and increase while the collision energy of reagent increase. By comparing with the experimental data, it can be found that the theoretical results closely agree with the experimental ones.

scholarly journals When classical trajectories get to quantum accuracy: II. The scattering of rotationally excited H2 on Pd(111)

2020 ◽  
Vol 22 (39) ◽  
pp. 22805-22814
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Cedric Crespos ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Classical Trajectory ◽  
Classical Trajectories ◽  
Trajectory Method

The classical trajectory method in a quantum spirit assigns statistical weights to classical paths on the basis of two semiclassical corrections: Gaussian binning and the adiabaticity correction.

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