Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

2013 ◽  
Vol 113 (21) ◽  
pp. 2379-2384 ◽  
Author(s):  
Dan Li ◽  
Yuliang Wang ◽  
Jun Wang ◽  
Yingtao Zhao
Keyword(s):  
Collision Energy ◽  
Vibrational Excitation

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.

Influence of vibrational excitation and collision energy on the ion‐molecule reaction NH+3(ν2)+ND3

1994 ◽  
Vol 101 (5) ◽  
pp. 3772-3786 ◽  
Author(s):  
Lynmarie A. Posey ◽  
Robert D. Guettler ◽  
Nicholas J. Kirchner ◽  
Richard N. Zare
Keyword(s):  
Collision Energy ◽  
Vibrational Excitation ◽  
Molecule Reaction

EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl → OH + Cl REACTION

2009 ◽  
Vol 08 (06) ◽  
pp. 1177-1184 ◽  
Author(s):  
QIANG WEI ◽  
VICTOR WEI-KEH WU ◽  
BO ZHOU
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Vibrational Excitations ◽  
Product Vector ◽  
Good Agreement

The stereodynamics of the title reaction on the ground 1 1A′ potential energy surface (PES) has been studied using quasi-classical trajectory (QCT) method. Collision energy of 6.4 kcal/mol is considered, and vector properties including angular momentum alignment distributions and polarization-dependent differential cross-sections (PDDCS) of the product OH are presented. Furthermore, the influence of reagent rotational excitation and vibrational excitation on the product vector properties has also been studied in the present work. The results indicate that the distribution of the P(θr) and P(ϕr) are sensitively affected by the rotational and vibrational excitation. The rotational excitation decreases the degree of alignment and orientation, while vibrational excitation increases the degree of alignment and orientation. The PDDCS (2π/σ)(dσ20/dωt) and (2π/σ)(dσ22+/dωt) are sensitively influenced by rotational and vibrational excitations, while the PDDCS ((2π/σ)(dσ00/dωt)) and (2π/σ)(dσ21-/dωt) are not. The preference of forward scattering has been found from the results of PDDCS ((2π/σ)(dσ00/dωt)), which is in good agreement with the experimental results.

scholarly journals The effects of collision energy and vibrational excitation on H+2, HD++He reactions

1984 ◽  
Vol 81 (8) ◽  
pp. 3475-3481 ◽  
Author(s):  
T. Turner ◽  
O. Dutuit ◽  
Yuan T. Lee
Keyword(s):  
Collision Energy ◽  
Vibrational Excitation

Stereodynamics investigation of F + HO → HF + O(1D) on the ground singlet potential energy surface by means of the quasi-classical trajectory method

2014 ◽  
Vol 92 (3) ◽  
pp. 250-256 ◽  
Author(s):  
Dan Zhao ◽  
Xiaohu He ◽  
Wei Guo
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Trajectory Method

The stereodynamics calculation of F + HO → HF + O(1D) was carried out using the quasi-classical trajectory method on the 11A′ potential energy surface provided by Gomez-Carrasco et al. (Chem. Phys. Lett. 2007, 435, 188). The effect of the collision energy, isotopic substitution, and different initial ro-vibrational states on the reaction is discussed. It is found that for the initial ground state of HO (v = 0, j = 0), the degree of the forward scattering and the product polarizations remarkably change as the collision energy varies. Isotopic effect leads to the increase of alignment and decrease of orientation of product rotational angular momentum. Moreover, the P(θr) distribution and P(φr) distribution change noticeably by varying the initial vibrational number. The initial vibrational excitation plays a more important role in the enhancement of alignment and orientation distribution of j′ for the title reaction. Although the influence of the initial rotational excitation effect on the aligned and oriented distribution of product is not stronger than that of the initial vibrational excitation effect, the initial rotational excitation makes the alignment of the product rotational angular momentum decrease to some extent. The probabilities show that the reactivity of the title reaction strongly depends on the initial vibrational state.

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