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

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

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 H2 on Si. Ab initio supported model calculations

2008 ◽  
Vol 83 (5-6) ◽  
pp. 263-336 ◽  
Author(s):  
Wilhelm Brenig ◽  
Eckhard Pehlke
Keyword(s):  
Ab Initio ◽  
Reaction Dynamics ◽  
Model Calculations
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