Comparison of cross sections from the quasi-classical trajectory method and the jz-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision

1993 ◽  
Vol 97 (29) ◽  
pp. 7627-7638 ◽  
Author(s):  
David W. Schwenke
Keyword(s):  
Cross Sections ◽  
Classical Trajectory ◽  
Trajectory Method ◽  
Sudden Approximation

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.

USING THE QUASI-CLASSICAL TRAJECTORY METHOD TO STUDY THE F + H2 AND ITS ISOTOPIC VARIANTS: VECTOR CORRELATIONS

2011 ◽  
Vol 10 (01) ◽  
pp. 111-119 ◽  
Author(s):  
WANG PING
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Differential Cross ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Isotope Substitution ◽  
Vector Correlations ◽  
Trajectory Method ◽  
Mass Factor ◽  
Generalized Differential

The vector correlations between products and reagents for the reactions F + HH → HF + H , F + HD → HF + D and F + HT → HF + T , have been investigated using the quasi-classical trajectory (QCT) method on the Stark-Werner (SW) ab initio potential energy surface. The distribution P(θr) of angle between k′ and j′, the distribution P(ϕr) of dihedral angle denoting k-k′-j′ correlation are calculated. The polarization dependent generalized differential cross sections have also been studied. The evident influence of isotope substitution on the product polarization is revealed. This effect may be derived from the different mass factor of the three reactions and the barrier height of the F + H2 PES.

Target electron removal in C5+ + H collision

2021 ◽  
Author(s):  
Saed J Al Atawneh ◽  
Karoly Tokesi
Keyword(s):  
Monte Carlo ◽  
Cross Sections ◽  
Dominant Role ◽  
Correction Term ◽  
Theoretical Data ◽  
Model Potential ◽  
Classical Trajectory ◽  
Projectile Energy ◽  
Collision Dynamics ◽  
The Cross

Abstract We present target ionization and charge exchange cross sections in a collision between C5+ ion and H atom. We treat the collision dynamics classically using a four-body classical trajectory Monte Carlo (CTMC) and a four-body quasi-classical Monte Carlo (QCTMC) model when the Heisenberg correction term is added to the standard CTMC model via model potential. The calculations were performed in the projectile energy range between 1.0 keV/amu and 10 MeV/amu. We found that the cross sections obtained by the QCTMC model are higher than that of the cross sections calculated by the standard CTMC model and these cross sections are closer to the previous experimental and theoretical data. Moreover, for the case of ionization, we show that the interaction between the projectile and the target electrons plays a dominant role in the enhancement of the cross sections at lower energies.

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