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

Quantum wave-packet studies on ion–molecule reaction with and without Coriolis-coupling effect

2019 ◽  
Vol 97 (8) ◽  
pp. 864-868
Author(s):  
Xian-Long Wang ◽  
Feng Gao ◽  
Ting Xu ◽  
Qing-Tian Meng ◽  
Shou-Bao Gao
Keyword(s):  
Wave Packet ◽  
Collision Energy ◽  
Energy Surface ◽  
Coupling Effect ◽  
Quantum Scattering ◽  
Coriolis Coupling ◽  
Title Reaction ◽  
Molecule Reaction ◽  
Quantum Wave ◽  
Approximation Calculation

The time-dependent quantum scattering calculation with Chebyshev wave packet propagation scheme has been carried out based on an accurate electronic potential energy surface of H2O+(X4A″). Due to the influence of the deep potential well, the reaction probability of [Formula: see text] shows resonance structures regardless of the Coriolis-coupling (CC) effect or centrifugal sudden (CS) approximation. In the range of collision energy 0.0–1.0 eV, the integral cross section obtained by the CS approximation calculation is smaller than that by the CC calculation, which indicates that the CC effect plays a significant role in the title reaction.

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.

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.

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

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

Dynamics of the ion-molecule reaction D2O+ (NH3, NH2) HD2O+ from crossed-beam scattering experiments

1988 ◽  
Vol 53 (10) ◽  
pp. 2168-2174 ◽  
Author(s):  
Jan Vančura ◽  
Zdeněk Herman
Keyword(s):  
Collision Energy ◽  
Intermediate Complex ◽  
Atom Transfer ◽  
Molecule Reaction ◽  
Scattering Experiment ◽  
Critical Configuration ◽  
Beam Scattering

Dynamics of the HD2O+ formation in the reaction of D2O+ and NH3 was investigated in a crossed-beam scattering experiment. At T = 1·5 eV (c.m.) the product is formed simultaneously by two different collision mechanisms, by a direct H-atom transfer and by the decomposition of an intermediate complex (D2O.NH3)+; the probabilities of the two mechanisms are about equal at this collision energy. The scattering makes it possible to suggest that in the critical configuration the intermediate complex is a prolate, near-linear species D2OH+.NH2.

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