scholarly journals Computational studies of the potential energy surface for O(3P)+H2S: Characterization of transition states and the enthalpy of formation of HSO and HOS

1995 ◽  
Vol 102 (1) ◽  
pp. 161-169 ◽  
Author(s):  
A. Goumri ◽  
Dianna Laakso ◽  
John‐David R. Rocha ◽  
C. E. Smith ◽  
Paul Marshall
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Enthalpy Of Formation ◽  
Energy Surface ◽  
Transition States ◽  
Computational Studies ◽  
The Enthalpy Of Formation

scholarly journals Computational studies of the potential energy surface for O(1D)+H2S: Characterization of pathways involving H2SO, HOSH, and H2OS

1994 ◽  
Vol 101 (11) ◽  
pp. 9405-9411 ◽  
Author(s):  
A. Goumri ◽  
John‐David R. Rocha ◽  
Dianna Laakso ◽  
C. E. Smith ◽  
Paul Marshall
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Computational Studies

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

2019 ◽  
Vol 150 (14) ◽  
pp. 144303
Author(s):  
Praveen Kumar ◽  
Jacek Kłos ◽  
Bill Poirier ◽  
Millard H. Alexander ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method
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