Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface

1999 ◽  
Vol 110 (24) ◽  
pp. 11918-11927 ◽  
Author(s):  
Sergei P. Karkach ◽  
Vladimir I. Osherov
Keyword(s):  
Ab Initio ◽  
Potential Surface ◽  
Transition States

Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels

1983 ◽  
Vol 82 (3) ◽  
pp. 317-336 ◽  
Author(s):  
Miljenko Perić ◽  
Mirjana Mladenović ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Surface ◽  
Energy Levels ◽  
Ab Initio Study

[3,3] Sigmatropic Rearrangement of Some Fluorinated 1,5-Hexadienes

2002 ◽  
Vol 67 (10) ◽  
pp. 1517-1532 ◽  
Author(s):  
William R. Dolbier ◽  
Keith W. Palmer ◽  
Feng Tian ◽  
Piotr Fiedorow ◽  
Andrzej Zaganiaczyk ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Transition States ◽  
Activation Parameters ◽  
Sigmatropic Rearrangement ◽  
Semiempirical Methods ◽  
Cope Rearrangement ◽  
Computational Studies ◽  
Stepwise Mechanism ◽  
Radical Intermediates

Fluorine atoms incorporated into 1,5-hexadiene molecule should influence the kinetic as well as the thermodynamic parameters of [3,3] sigmatropic rearrangement (Cope rearrangement). Within few decades is has been documented that this transformation proceeds in a concerted manner, rather than stepwise with some radical intermediates involved. Few new terminally fluorinated 1,5-hexadienes (compounds 3, 5A, 7, 9 and 5B) have been synthesized. The activation parameters of rearrangement have been determined and compared with those known for hydrocarbon analogues. While systems developing chair-like transition states (compounds 3 and 5) showed close similarity with hydrocarbon analogues (compound 1), those developing boat-like transition states (compounds 7, 9 and 5B) may proceed through radical stepwise mechanism. Computational studies of the transition states were carried out, showing that only ab initio methods (MP2 and especially DFT) can give approximate correlation with experimental data, whereas in the case of hydrocarbon analogues even simple semiempirical methods (AM1) were reliable enough to reproduce experimental results.

An analytical fit to an accurate ab initio (1A1) potential surface of H2O

1981 ◽  
Vol 54 (3) ◽  
pp. 365-374 ◽  
Author(s):  
Michael J. Redmon ◽  
George C. Schatz
Keyword(s):  
Ab Initio ◽  
Potential Surface

Temperature Dependence of the HO2+ ClO Reaction. 1. Reaction Kinetics by Pulsed Photolysis-Ultraviolet Absorption and ab Initio Studies of the Potential Surface

2000 ◽  
Vol 104 (2) ◽  
pp. 308-319 ◽  
Author(s):  
Scott L. Nickolaisen ◽  
Coleen M. Roehl ◽  
Lisa K. Blakeley ◽  
Randall R. Friedl ◽  
Joseph S. Francisco ◽  
...  
Keyword(s):  
Ab Initio ◽  
Temperature Dependence ◽  
Reaction Kinetics ◽  
Potential Surface ◽  
Ultraviolet Absorption ◽  
Pulsed Photolysis

Reaction dynamics of S([sup 1]D)+H[sub 2]/D[sub 2] on a new ab initio potential surface

2001 ◽  
Vol 114 (1) ◽  
pp. 320 ◽  
Author(s):  
Alexander S. Zyubin ◽  
Alexander M. Mebel ◽  
Sheng Der Chao ◽  
Rex T. Skodje
Keyword(s):  
Ab Initio ◽  
Potential Surface ◽  
Reaction Dynamics
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