scholarly journals A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation

2008 ◽  
Vol 112 (5) ◽  
pp. 960-965 ◽  
Author(s):  
P. J. S. B. Caridade ◽  
V. C. Mota ◽  
J. R. Mohallem ◽  
A. J. C. Varandas
Keyword(s):  
Vibrational Relaxation ◽  
Theoretical Study ◽  
Rate Coefficients

Theoretical Study of Internal Vibrational Relaxation and Energy Transport in Polyatomic Molecules

2013 ◽  
Vol 117 (2) ◽  
pp. 315-323 ◽  
Author(s):  
Sarah L. Tesar ◽  
Valeriy M. Kasyanenko ◽  
Igor V. Rubtsov ◽  
Grigory I. Rubtsov ◽  
Alexander L. Burin
Keyword(s):  
Vibrational Relaxation ◽  
Energy Transport ◽  
Theoretical Study ◽  
Polyatomic Molecules

Rate Coefficients for Vibrational Relaxation of OH(X2Π, v = 1–4) by He

2013 ◽  
Vol 117 (16) ◽  
pp. 3253-3259 ◽  
Author(s):  
Nanase Kohno ◽  
Jun Yamashita ◽  
Chihiro Kadochiku ◽  
Hiroshi Kohguchi ◽  
Katsuyoshi Yamasaki
Keyword(s):  
Vibrational Relaxation ◽  
Rate Coefficients

Theoretical Study of the Rate Coefficients for CH3NHNH2+ NO2and Related Reactions

2014 ◽  
Vol 46 (8) ◽  
pp. 489-499 ◽  
Author(s):  
NOZOMU KANNO ◽  
HIROSHI TERASHIMA ◽  
YU DAIMON ◽  
NORIHIKO YOSHIKAWA ◽  
MITSUO KOSHI
Keyword(s):  
Theoretical Study ◽  
Rate Coefficients

scholarly journals Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Romina Castañeda ◽  
Cristina Iuga ◽  
J. Raúl Álvarez-Idaboy ◽  
Annik Vivier-Bunge
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Branching Ratio ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Oh Radicals ◽  
Atmospheric Conditions ◽  
Total Rate ◽  
Aliphatic Aldehydes ◽  
Oh Reactions

In this work, a theoretical study is presented on the mechanism of OH reactions with C1-C5 aliphatic aldehydes. We have shown that, starting from butanal, the Cβ H-abstraction channel becomes relatively important and it contributes moderately to the total rate constant. Calculated overall rate coefficients at the CCSD(T)/6-311++G**//BHandHLYP/6-311++G** level are in excellent agreement with experimental data, supporting the proposed mechanisms. Negative activation energies are found to be in agreement with the temperature dependence observed for aldehydes. The branching ratio between the aldehydic and Cβ hydrogen abstraction is not significantly modified as temperature increases from 230 to 330 K.

A Theoretical Study on Ultrafast Vibrational Relaxation of Dye Molecule in Solution

1998 ◽  
Vol 14 (02) ◽  
pp. 115-120
Author(s):  
He Yong ◽  
◽  
Xiong Yi-Jia ◽  
Wang Chao-Hui ◽  
Zhu Qi-He ◽  
...  
Keyword(s):  
Vibrational Relaxation ◽  
Theoretical Study ◽  
Dye Molecule
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