Competing isomeric product channels in the 193 nm photodissociation of 2-chloropropene and in the unimolecular dissociation of the 2-propenyl radical

2001 ◽  
Vol 114 (10) ◽  
pp. 4505 ◽  
Author(s):  
Julie A. Mueller ◽  
Bradley F. Parsons ◽  
Laurie J. Butler ◽  
Fei Qi ◽  
Osman Sorkhabi ◽  
...  
2005 ◽  
Vol 109 (29) ◽  
pp. 6430-6439 ◽  
Author(s):  
Laura R. McCunn ◽  
Maria J. Krisch ◽  
Yi Liu ◽  
Laurie J. Butler ◽  
Jinian Shu

2004 ◽  
Vol 120 (9) ◽  
pp. 4223-4230 ◽  
Author(s):  
D. E. Szpunar ◽  
J. L. Miller ◽  
L. J. Butler ◽  
F. Qi

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>


1988 ◽  
Author(s):  
M. Rothschild ◽  
D. J. Ehrlich

1994 ◽  
Vol 30 (14) ◽  
pp. 1133-1134 ◽  
Author(s):  
P. E. Dyer ◽  
K. C. Byron ◽  
R. J. Farley ◽  
R. Giedl

2003 ◽  
Vol 150 (1) ◽  
pp. G58 ◽  
Author(s):  
Sang-Yun Lee ◽  
Yong-Bae Kim ◽  
Jeong Soo Byun

2012 ◽  
Vol 447 (1) ◽  
pp. 267-272 ◽  
Author(s):  
N. N. Vtyurina ◽  
S. L. Grohovsky ◽  
A. B. Vasiliev ◽  
I. I. Titov ◽  
P. M. Ponomarenko ◽  
...  

1998 ◽  
Vol 231 (2-3) ◽  
pp. 345-353 ◽  
Author(s):  
Hideki Katayanagi ◽  
Nobuaki Yonekuira ◽  
Toshinori Suzuki
Keyword(s):  

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