scholarly journals Computed Potential Energy Surfaces for Chemical Reactions

1989 ◽  
pp. 73-83
Author(s):  
Stephen P. Walch ◽  
Celeste McMichael Rohlfing
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Potential Energy Surfaces of Chemical Reactions

1983 ◽  
pp. 221-241 ◽  
Author(s):  
K. Morokuma ◽  
S. Kato ◽  
K. Kitaura ◽  
S. Obara ◽  
K. Ohta ◽  
...  
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Potential Energy Surfaces for Metal-Assisted Chemical Reactions

2011 ◽  
Author(s):  
Tiziana Marino ◽  
Maria del Carmen Michelini ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Marirosa Toscano
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM III.

2002 ◽  
Vol 01 (02) ◽  
pp. 285-293 ◽  
Author(s):  
HIDEYUKI KAMISAKA ◽  
HIROKI NAKAMURA ◽  
SHINKOH NANBU ◽  
MUTSUMI AOYAGI ◽  
WENSHENG BIAN ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Nonadiabatic Transitions ◽  
Angular Momentum Quantum Number ◽  
Energy Surfaces

Using the accurate global potential energy surfaces for the 11A′′ and 21A′ states reported in the previous sister Paper I, detailed quantum dynamics calculations are performed for these adiabatic surfaces separately for J = 0 (J: total angular momentum quantum number). In addition to the significant overall contributions of these states to the title reactions reported in the second Paper II of this series, quantum dynamics on these excited potential energy surfaces (PES) are clarified in terms of the PES topographies, which are quite different from that of the ground PES. The reaction mechanisms are found to be strongly selective and nicely explained as vibrationally nonadiabatic transitions in the vicinity of potential ridge.

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