Quasi-Classical Trajectory Study of the Scalar Properties of the Reaction N(4S)+H2(v=0,1,2,3; j=0)→NH+H

2014 ◽  
Vol 924 ◽  
pp. 227-232
Author(s):  
Yong Jiang Yu ◽  
Xiao Yue Yu
Keyword(s):  
Cross Sections ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Vibrational States ◽  
Rotational States ◽  
Reaction Rate Constants ◽  
Internuclear Distances ◽  
Scalar Properties ◽  
Good Agreement

Quasi-classical trajectory dynamical calculations of the title reactions have been performed on an accurate NH2 potential energy surface [Poveda LA, Varandas AJC, Phys Chem Chem Phys 7:2867,2005] over the collision energy range of 25-80 kcal mol-1. The reaction cross sections, variation of internuclear distances of N-Ha, N-Hb and Ha-Hb, and the reaction rate constants are reported for various initial vibrational and rotational states of H2 (v=0-3; j=0) molecules. The reaction cross section in the ground vibrational state of H2 and the rate constant over the thermal distribution of initial vibrational states of H2 are compared with other theoretical results and existing experimental results in the literature, showing good agreement.

COMPARATIVE STUDY OF REACTION RATE CONSTANTS FOR THE NH3 + H → NH2 + H2 REACTION WITH GLOBE DYNAMICS AND TRANSITION STATE THEORIES

2009 ◽  
Vol 08 (06) ◽  
pp. 1227-1233 ◽  
Author(s):  
JU LIPING ◽  
LU RUIFENG
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Classical Trajectory ◽  
State Theory ◽  
Title Reaction ◽  
Reaction Rate Constants ◽  
Barrier Type ◽  
Good Agreement

The nine-dimension quasi-classical trajectory (QCT) calculations have been carried out for the title reaction with a global potential energy surface (PES) constructed by Corchado and Espinosa-García (J Chem Phys106:4013, 1997). The detailed dynamics calculations cover the specific collision energies falling in the range of 0.62–3.04 eV, which are sufficient to fit the calculated reactive cross-sections into a barrier-type excitation function and to obtain the thermal rate constants. The present QCT rate constants are in good agreement with the recent quantum dynamics (QD) results, both of which are much lower than that of the previous variational transition state theory (VTST).

scholarly journals CROSS-SECTIONS FOR PHOTONUCLEAR REACTIONS 93Nb(γ,n)92mNb AND 93Nb(γ,n)92tNb IN THE END-POINT BREMSSTRAHLUNG ENERGIES 36...91 MeV

2020 ◽  
pp. 148-153
Author(s):  
A.N. Vodin ◽  
O.S. Deiev ◽  
I.S. Timchenko ◽  
S.N. Olejnik ◽  
A.S. Kachan ◽  
...  
Keyword(s):  
Energy Range ◽  
Cross Sections ◽  
Maximum Energy ◽  
Reaction Cross ◽  
Bremsstrahlung Spectrum ◽  
Photonuclear Reactions ◽  
End Point ◽  
Γ Ray ◽  
First Time ◽  
Good Agreement

The flux-weighted averaged over the energy range of bremsstrahlung spectrum from reaction threshold up to the maximum energy of γ-ray cross-sections <σ(E)> of the 93Nb(γ,n)92mNb and 93Nb(γ,n)92tNb photonuclear reactions were determined by the gamma-activation method within the end-point bremsstrahlung energies Еmax = 36…91 MeV. Activation of 93Nb targets has been done by a bremsstrahlung flux using an electron beam at the linear accelerator LUE-40 at RDC "Accelerator" NSC KIPT. The γ-ray spectra of irradiated targets were registered using the HPGe detector with an energy resolution of 1.8 keV for the 1332 keV line 60Co. To control the bremsstrahlung flux we used natMo witness-targets and a reaction cross-section of 100Mo(γ,n)99Mo. Obtained experimental cross-sections <σ(E)> of the studied reactions are in good agreement with the theoretical values calculated within TALYS 1.9 code and the results of other authors. The averaged cross-sections <σ(E)> of the 93Nb(γ,n)92mNb and 93Nb(γ,n)92tNb reactions in the energy range 35...45 MeV and > 70 MeV were obtained for the first time.

QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION PROBABILITY AND CROSS SECTION OF THE REACTION LiH + H

2013 ◽  
Vol 12 (01) ◽  
pp. 1250093 ◽  
Author(s):  
YULIANG WANG ◽  
JINCHUN ZHANG ◽  
BAOGUO TIAN ◽  
KUN WANG ◽  
XIAORUI LIANG ◽  
...  
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Ground State ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Reaction Cross ◽  
Reaction Probability ◽  
Title Reaction ◽  
Reaction Cross Sections

Based on the new accurate potential energy surface of the ground state of LiH2 system. Quasi-classical trajectory (QCT) calculations were carried out for the reaction LiH + H . The reaction probability of the title reaction for J = 0 has been calculated. The reaction cross sections were calculated as functions of the collision energy in the range 0.1–2.5 eV. The results were found to be well consistent with the previous real wave packet (RWP) and QCT results.

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.

A quasi-classical trajectory (QCT) study of the H + OF reaction stereodynamics

2010 ◽  
Vol 88 (9) ◽  
pp. 893-897 ◽  
Author(s):  
Dan Zhao ◽  
Tian Yu Zhang ◽  
Tian Shu Chu
Keyword(s):  
Cross Sections ◽  
Relative Velocity ◽  
Collision Energy ◽  
Potential Surface ◽  
Excited Electronic State ◽  
Three Dimensional ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Angular Distributions ◽  
Angular Momenta

Based on the global three-dimensional adiabatic potential surface of the 13A′ excited electronic state (J. Chem. Phys. 2005, 123, 114310) of the OHF system, we investigated the H + OF → OH + F/HF + O reaction stereodynamics by using the quasi-classical trajectory (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the three angular distributions P(θr), P([Formula: see text]), P(θr, [Formula: see text]) were calculated at a low collision energy of 0.48 eV for both product channels. The results indicated that the products are backward-scattering on the triplet state, and the product rotational angular momenta are aligned or oriented. Moreover, there is a remarkable difference between the polarization behaviors of the two product channels. Product orientation exhibited by the OH + F channel is found to be absent in the HF + O channel at this collision energy albeit the latter shows stronger alignment along the direction perpendicular to the reagent relative velocity k than OH + F.

scholarly journals 14.8 MeV Neutron Activation Cross Section Measurements for Ge Isotopes

2009 ◽  
Vol 1 (2) ◽  
pp. 173-181 ◽  
Author(s):  
M. M. Haque ◽  
M. T. Islam ◽  
M. A. Hafiz ◽  
R. U. Miah ◽  
M. S. Uddin
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Gamma Ray ◽  
Reaction Cross ◽  
Activation Cross Section ◽  
Section Data ◽  
Gamma Ray Spectroscopy ◽  
24Na Reaction ◽  
The Cross ◽  
Good Agreement

The cross sections of Ge isotopes were measured with the activation method at 14.8 MeV neutron energy. The quasi-monoenergetic neutron beams were produced via the 3H(d,n)4He reaction at the 150 kV J-25 neutron generator of INST, AERE. The characteristics γ-lines of the product nuclei were measured with a closed end coaxial 17.5 cm2 high purity germanium (HPGe) detector gamma ray spectroscopy. The cross sections were determined with reference to the known 27Al(n,α)24Na reaction. Cross section data are presented for 72Ge(n,p)72Ga, 74Ge(n,α)71mZn and 76Ge(n,2n)75m+gGe reactions. The cross section values obtained for the above reactions were 24.78±1.75 mb, 1.69±0.11 mb and 860±50 mb, respectively. The results obtained were compared with the values reported in literature as well as theoretical calculation performed by the statistical code SINCROS-II. The experimental data were found fairly in good agreement with the calculated and literature data.  Keywords: Activation cross section; Neutron induced reaction; Gamma-ray spectroscopy; 14.8 MeV. © 2009 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. DOI: 10.3329/jsr.v1i2.1532  

scholarly journals STRUCTURE EFFECT ON ONE-NEUTRON REMOVAL REACTION USING RELATIVISTIC MEAN FIELD DENSITIES IN GLAUBER MODEL

2011 ◽  
Vol 20 (12) ◽  
pp. 2505-2519 ◽  
Author(s):  
R. N. PANDA ◽  
S. K. PATRA
Keyword(s):  
Experimental Data ◽  
Cross Sections ◽  
Mean Field ◽  
Reaction Cross ◽  
Glauber Model ◽  
Halo Nuclei ◽  
Relativistic Mean Field ◽  
The Difference ◽  
The One ◽  
Good Agreement

We calculate the one-neutron removal reaction cross-section (σ-1n) for a few stable and neutron-rich Boron and Carbon halo nuclei with 12 C as target, using relativistic mean field (RMF) densities, in the frame work of Glauber model. The results are compared with the experimental data. Study of the stable nuclei with the deformed densities have shown a good agreement with the data. However, it differs significantly for the halo nuclei. We observe that while estimating the σ-1n value from the difference of reaction cross-sections of two neighboring nuclei with mass number A and that of A-1 in an isotopic chain, we get good agreement with the known experimental data for the halo cases.

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