Secondary Kinetic Isotope Effect on the Photoenolization of TripletO-Methylanthrones. A Microcanonical Transition State Theory Calculation

2007 ◽  
Vol 111 (40) ◽  
pp. 10090-10097 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch
Keyword(s):  
Transition State ◽  
Isotope Effect ◽  
Transition State Theory ◽  
Kinetic Isotope Effect ◽  
State Theory ◽  
Kinetic Isotope ◽  
Theory Calculation

Kinetic Isotope Effect on the Photoenolization ofo-Methylanthrone. A Microcanonical Transition State Theory Calculation

2004 ◽  
Vol 108 (20) ◽  
pp. 4536-4541 ◽  
Author(s):  
Ricard Casadesús ◽  
Miquel Moreno ◽  
José M. Lluch
Keyword(s):  
Transition State ◽  
Isotope Effect ◽  
Transition State Theory ◽  
Kinetic Isotope Effect ◽  
State Theory ◽  
Kinetic Isotope ◽  
Theory Calculation

scholarly journals Tunnelling and the kinetic isotope effect in CH3+CH4→CH4+CH3: An application of semiclassical transition state theory

2018 ◽  
Vol 693 ◽  
pp. 88-94 ◽  
Author(s):  
Timothy A.H. Burd ◽  
Xiao Shan ◽  
David C. Clary
Keyword(s):  
Transition State ◽  
Isotope Effect ◽  
Transition State Theory ◽  
Kinetic Isotope Effect ◽  
State Theory ◽  
Kinetic Isotope

scholarly journals Tunneling of Hydrogen and Deuterium Atoms on Interstellar Ices (Ih and ASW)

2021 ◽  
Vol 8 ◽  
Author(s):  
Gunnar Nyman
Keyword(s):  
Transition State ◽  
Isotope Effect ◽  
Transition State Theory ◽  
Kinetic Isotope Effect ◽  
Amorphous Solid ◽  
State Theory ◽  
Amorphous Solid Water ◽  
Hexagonal Ice ◽  
Kinetic Isotope ◽  
Solid Water

Model calculations are performed to investigate the kinetic isotope effect of hydrogen and deuterium atom diffusion on hexagonal ice and amorphous solid water. Comparisons with experimental results by Kuwahata et al. (Phys. Rev. Lett., Sep. 2015, 115 (13), 133201) at 10 K are made. The experimentally derived kinetic isotope effect on amorphous solid water is reproduced by transition state theory. The experimentally found kinetic isotope effect on hexagonal ice is much larger than on amorphous solid water and is not reproduced by transition state theory. Additional calculations using model potentials are made for the hexagonal ice, but the experimental kinetic isotope effect is not fully reproduced. A strong influence of temperature is observed in the calculations. The influence of tunnelling is discussed in detail and related to the experiments. The calculations fully support the claims by the Kuwahata et al. (Phys. Rev. Lett., Sep. 2015, 115 (13), 133201) that on amorphous solid water the diffusion is predominantly by thermal hopping while on the polycrystalline ice tunnelling diffusion contributes significantly.

Variational transition state theory rate constants and H/D kinetic isotope effects for CH 3 + CH 3 OCOH reactions

2019 ◽  
Vol 41 (3) ◽  
pp. 231-239 ◽  
Author(s):  
Edson F. V. Carvalho ◽  
Guilherme D. Vicentini ◽  
Tiago Vinicius Alves ◽  
Orlando Roberto‐Neto
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Kinetic Isotope ◽  
Variational Transition State
Sign in / Sign up

Export Citation Format

Share Document