Isotope effect on the stereodynamics for the collision reaction H+LiF(ν = 0, j = 0) → HF+Li

The stereodynamics and reaction mechanism of the H ( 2 S) + NH (X 3 Σ − ) → N( 4 S) + H 2 reaction are thoroughly studied at collision energies in the 0.1 eV-1.0 eV range using the quasiclassical trajectory (QCT) on the ground 4A potential energy surface (PES). The distributions of vector correlations between products and reagents P(θ r ), P(φ r ) and P(θ r , φ r ) are presented and discussed. The results indicate that product rotational angular momentum 𝑗 is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H 2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections (PDDCSs) of the product H 2 are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.

Section: Quasi-classical Trajectory Calculationsmentioning

confidence: 99%

Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Wei¹

2014

“…The vector correlation (k-j ) is expanded in a series of Legendre polynomials and the distribution P(θ r ) can be written as [18,28,29]…”

Section: Product Rotational Polarizationmentioning

confidence: 99%

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(³P) + OH (X²Π) → CO(X¹Σ⁺) + H(²S) reaction

Yuan-Peng¹,

Zhao²,

Shun-huai³

et al. 2013

The best optimal initial reactant state and collision energy for observing the stereodynamical vector properties of the title reaction in the ground electronic state X 2 A potential energy surface (PES) [Zanchet et al. 2006 J. Phys. Chem. A 110 12017] are theoretically predicted using the quasi-classical trajectory (QCT) method for the first time. The calculated results reveal that the smallest value of the rotational quantum number j, larger vibrational quantum number v, and the lower strength of collision energy should be selected for offering the most obvious picture about the stereodynamical vector properties. Polarization-dependent differential cross sections and the angular momentum alignment distribution, P(θ r ) and P(Φ r ) in the center-of-mass frame, are obtained to gain an insight into the alignment and orientation of the product molecules. The rotational angular momentum vector j of CO is aligned to be perpendicular to reagent relative velocity k. The product polarizations align along the y axis, pointing to the positive direction of the y axis. A new method is developed to investigate massive reactions with various initial states and to further study the vector properties of the fundamental reactions in detail.

“…There is somewhat a trend that the probability peak increases as angle decreases. The maximal probabilities of the three different angles are 13…”

Section: Resultsmentioning

confidence: 99%

Quasiclassical calculation of the chemical reaction Ba+C ₃ H ₇ Br→BaBr+C ₃ H ₇

Yong-Chao¹,

Li²,

Shi³

et al. 2012

The quasi-classical trajectory (QCT) method based on the extended London—Eyring—Polanyi—Sato potential energy surface is used to investigate the product vibrational distribution, angular distribution and angle-resolved kinetic distribution of the reaction Ba+C3H7Br→BaBr+C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at v = 12, and the angular product distribution tends to backward scattering. The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.