Theoretical Study of the Reagent Rotational Excitation Dependence for the Reactions Li + TF (v=0, j=0-5) → LiF + T

2014 ◽  
Vol 1033-1034 ◽  
pp. 505-508
Author(s):  
Xian Fang Yue
Keyword(s):  
Reaction Mechanism ◽  
Quantum Number ◽  
Theoretical Study ◽  
Rotational Quantum Number ◽  
Rotational Alignment ◽  
Rotational Excitation ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Orientation

A quasiclassical trajectory calculation is carried out to investigate the effect of reagent rotational excitation on product rotational polarization in the reactions Li + TF(v=0, j=0-5) → LiF + T. It is found that the reagent rotational excitation slightly effect the product rotational alignment. However, the product rotational orientation becomes stronger and stronger with the increase of the reagent rotational quantum number from j=0 to j=5. The reaction mechanism for the title reactions changes from direct for j=0-1 to indirect for j=2-5.

Effect of Reagent Vibrational Excitation on Product Rotational Polarization in Reactions Li + DF (v=0-3, j=0) → LiF(v', j') + D

2013 ◽  
Vol 781-784 ◽  
pp. 9-13 ◽  
Author(s):  
Jie Cheng ◽  
Xian Fang Yue
Keyword(s):  
Quantum Number ◽  
Gradual Increase ◽  
Vibrational Excitation ◽  
Rotational Alignment ◽  
Vibrational Quantum Number ◽  
Positive Direction ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Orientation

A quasiclassical trajectory calculation is carried out to investigate the effect of reagent vibrational excitation on product rotational polarization in the reactions Li + DF (v=0-3, j=0) ---> LiF(v', j') + D. It is found that the reagent vibational excitation highly enhanced the product rotational alignment, however, the enhancement is not monotonically increasing with the gradual increase of the vibrational quantum number from v=0 to v=3. The product rotational orientation varies from the negative to positive direction ofyaxis with the increasing vibrational quantum number from v=0 to v=3.

scholarly journals Determination and Study the Energy Characteristics of Vibrational-Rotational Levels and Spectral Lines of GaF, GaCl, GaBr and GaI for Ground State

2015 ◽  
Vol 50 ◽  
pp. 96-112
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Quantum Number ◽  
Computer Model ◽  
Ground State ◽  
Theoretical Study ◽  
Rotational Quantum Number ◽  
Spectral Lines ◽  
Vibrational Quantum Number ◽  
Energy Characteristics ◽  
Number Increase ◽  
The Relationship

A theoretical study of four gallium monohalides molecules (GaF, GaCl, GaBr and GaI) of ground state 1∑+ by using computer model is presented to study the energy characteristics of vibrational-rotational levels as a function of the vibrational and rotational quantum number , respectively. The calculations has been performed to examine the vibrational-rotational characteristics of some gallium halides molecules. These calculations appeared that all energies (Gv, Ev,J, and Fv,J) increase with increasing vibrational and rotational quantum number and by increasing the vibrational quantum number, and by increasing the vibrational quantum number, the vibrational constant will decrease. Also theoretical study of spectra of these molecules for ground state 1∑+ has been carried out. The values of spectral lines R(J) and P(J) were calculated and the relationship between the spectral lines and the rotational quantum number was established. The results appeared the spectra line values R(J) increases when the values of rotational quantum number decrease but the spectra line values P(J) decrease when the values of rotational quantum number increase, also the spectra line values P(J) decrease when the values of (m) increase, while the values of R(J) increase at first, then decrease showing Fortrar parabola.

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

A quasi-classical trajectory study of the reagent initial rotation quantum state effect on the reaction He + T2+ → HeT+ + T using an improved ab initio potential energy surface

2012 ◽  
Vol 90 (2) ◽  
pp. 230-236 ◽  
Author(s):  
Ningjiu Zhao ◽  
Yufang Liu
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Number ◽  
Relative Velocity ◽  
Energy Surface ◽  
Rotational Quantum Number ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Positive Direction

In this work, we employed the quasi-classical trajectory (QCT) method to study the vector correlations and the influence of the reagent initial rotational quantum number j for the reaction He + T2+ (v = 0, j = 0–3) → HeT+ + T on a new potential energy surface (PES). The PES was improved by Aquilanti co-workers (Chem. Phys. Lett. 2009. 469: 26–30). The polarization-dependent differential cross sections (PDDCSs) and the distributions of P(θr), P([Formula: see text]r), and P(θr, [Formula: see text]r) are presented in this work. The plots of the PDDCSs provide us with abundant information about the distribution of the product angular momentum polarization. The P(θr) is used to describe the correlation between k (the relative velocity of the reagent) and j′ (the product rotational angular momentum). The distribution of dihedral angle P([Formula: see text]r) shows the k–k′–j′ (k′ refers to the relative velocity of the product) correlation. The PDDCS calculations illustrate that the product of this reaction is mainly backward scatter and it has the strongest polarization in the backward and sideways scattering directions. At the same time, the results of the P([Formula: see text]r) demonstrate that the product HeT+ tends to be oriented along the positive direction of the y axis and it tends to rotate right-handedly in planes parallel to the scattering plane. Moreover, the distribution of the P(θr) manifests that the product angular momentum is aligned along different directions relative to k. The direction of the product alignment may be perpendicular, opposite, or parallel to k. Moreover, our calculations are independent of the initial rotational quantum number.

Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism

2007 ◽  
Vol 129 (26) ◽  
pp. 8131-8138 ◽  
Author(s):  
Tatsuo Amano ◽  
Noriaki Ochi ◽  
Hirofumi Sato ◽  
Shigeyoshi Sakaki
Keyword(s):  
Reaction Mechanism ◽  
Xanthine Oxidase ◽  
Oxidation Reaction ◽  
Theoretical Study

Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions

Tetrahedron ◽  
2007 ◽  
Vol 63 (5) ◽  
pp. 1264-1269 ◽  
Author(s):  
Kenzi Hori ◽  
Yutaka Ikenaga ◽  
Kouichi Arata ◽  
Takanori Takahashi ◽  
Kenji Kasai ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Acidic Conditions ◽  
Hydrolysis Of Esters ◽  
Hydrolysis Of
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