A CNDO/2 Calculation on the Reaction of Ground State Oxygen Atoms with Olefins

1974 ◽  
Vol 52 (2) ◽  
pp. 287-290 ◽  
Author(s):  
Seiichiro Koda
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Reaction Rate ◽  
Reaction Intermediates ◽  
Excitation Energies ◽  
Reaction Rate Constants ◽  
Molecular Orbital Study ◽  
Energy Surfaces ◽  
Oxygen Atoms

A molecular orbital study within the framework of the CNDO/2 method has been made of the reactions of ground state oxygen atoms with olefins. Calculated excitation energies confirm the existence of a certain correlation between those and the logarithm of the reaction rate constants. The location of minima in the simplified potential energy surfaces computed appear to correspond to the reaction intermediates suggested previously.

Progress towards machine learning reaction rate constants

2021 ◽  
Author(s):  
Evan Komp ◽  
Nida Janulaitis ◽  
Stephanie Valleau
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Rate Constant ◽  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Reaction Rate ◽  
Reaction Rate Constant ◽  
Reaction Rate Constants ◽  
The Cost ◽  
Energy Surfaces

Quantum and classical reaction rate constant calculations come at the cost of exploring potential energy surfaces. Due to the “curse of dimensionality”, their evaluation quickly becomes unfeasible as the system...

scholarly journals Global potential energy surfaces for the H3+ system. Analytical representation of the adiabatic ground-state 1 1A′ potential

2000 ◽  
Vol 112 (3) ◽  
pp. 1240-1254 ◽  
Author(s):  
Alfredo Aguado ◽  
Octavio Roncero ◽  
César Tablero ◽  
Cristina Sanz ◽  
Miguel Paniagua
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Representation ◽  
Energy Surfaces ◽  
State 1

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment

2008 ◽  
Vol 7 (5) ◽  
pp. 566 ◽  
Author(s):  
J. Saltiel ◽  
O. Dmitrenko ◽  
Z. S. Pillai ◽  
R. Klima ◽  
S. Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
State Potential ◽  
Energy Surfaces ◽  
Theory And Experiment
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