Theoretical Determination of Rate Constants from Excited States: Application to Benzophenone

2021 ◽  
Vol 125 (40) ◽  
pp. 9000-9010
Author(s):  
Katsuyuki Shizu ◽  
Hironori Kaji
Keyword(s):  
Excited States ◽  
Rate Constants ◽  
Theoretical Determination

scholarly journals Experimental and theoretical determination of rotational-translational state-to-state rate constants for N2:He collisions at low temperature (3

2003 ◽  
Vol 118 (10) ◽  
pp. 4477-4486 ◽  
Author(s):  
B. Maté ◽  
F. Thibault ◽  
A. Ramos ◽  
G. Tejeda ◽  
J. M. Fernández ◽  
...  
Keyword(s):  
Low Temperature ◽  
Rate Constants ◽  
Theoretical Determination ◽  
State Rate

Theoretical determination of highly excited states of K2 correlated adiabatically above K(4p)+K(4p)

2004 ◽  
Vol 121 (4) ◽  
pp. 1771-1781 ◽  
Author(s):  
S. Magnier ◽  
M. Aubert-Frécon ◽  
A. R. Allouche
Keyword(s):  
Excited States ◽  
Theoretical Determination

1220 Theoretical Determination of Rate Constants of PAH Growth Reactions

2005 ◽  
Vol 2005.80 (0) ◽  
pp. _12-39_-_12-40_
Author(s):  
Yoshihiko YASUDA ◽  
Nilson KUNIOSHI ◽  
Masahiko SHIBAHARA ◽  
Masashi KATSUKI
Keyword(s):  
Rate Constants ◽  
Theoretical Determination

The role of relative rate constants in determining surface state phenomena at semiconductor–liquid interfaces

2016 ◽  
Vol 18 (42) ◽  
pp. 29466-29477 ◽  
Author(s):  
Asif Iqbal ◽  
Md. Sazzad Hossain ◽  
Kirk H. Bevan
Keyword(s):  
Surface State ◽  
Rate Constants ◽  
Relative Rate ◽  
Liquid Interfaces ◽  
Theoretical Determination ◽  
Relative Rate Constants

Theoretical determination of surface state occupation statistics in semiconductor–liquid junctions to capture the non-trivial trends generally observed in the experiments.

scholarly journals Theoretical Determination of Rate Constants from Excited-States: Application to Benzophenone

2021 ◽  
Author(s):  
Katsuyuki Shizu ◽  
Hironori Kaji
Keyword(s):  
Excited States ◽  
Rate Constants ◽  
Density Functional ◽  
Golden Rule ◽  
Density Functional Theory Calculations ◽  
Cost Effective ◽  
Functional Theory ◽  
Constant Determination ◽  
Cost Effective Method

A cost-effective method of theoretically predicting electronic transition rate constants from the excited-states of molecules is reported. This method is based on density functional theory calculations of electronic states and quantitative rate constant determination with the Fermi golden rule.

Theoretical determination of rate constants for vibrational relaxation and reaction of OH(XΠ2,v=1) with O(P3) atoms

2008 ◽  
Vol 129 (6) ◽  
pp. 064306 ◽  
Author(s):  
Jacek A. Kłos ◽  
François Lique ◽  
Millard H. Alexander ◽  
Paul J. Dagdigian
Keyword(s):  
Rate Constants ◽  
Vibrational Relaxation ◽  
Theoretical Determination
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