On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states

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).

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

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633607003143 ◽

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.

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Quantum Chemistry of Potential Energy Surface (Geometric Parameters, Energy Derivatives, Optimized Geometries, and Transition States)

Introductory Organic Chemistry and Hydrocarbons ◽

10.1201/9781351205795-8 ◽

2019 ◽

pp. 115-128

Author(s):

Caio Lima Firme

Keyword(s):

Potential Energy ◽

Quantum Chemistry ◽

Potential Energy Surface ◽

Energy Surface ◽

Transition States ◽

Geometric Parameters ◽

Energy Derivatives ◽

Optimized Geometries

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Reaction Path Description and Internal-Mode Dynamics of Molecular Rearrangement in HO2

Laser Chemistry ◽

10.1155/lc.11.199 ◽

1991 ◽

Vol 11 (3-4) ◽

pp. 199-203 ◽

Cited By ~ 4

Author(s):

Ch. Zuhrt ◽

L. Zülicke ◽

F. Schneider ◽

X. Chapuisat

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Surface Topography ◽

Exchange Reaction ◽

Energy Surface ◽

Reaction Path ◽

Theoretical Models ◽

Internal Mode ◽

Molecular Rearrangement

After brief general remarks and definitions for the reaction path concept in view of formulating physically transparent and computationally feasible theoretical models, the HO2 system is studied for both the bimolecular exchange reaction and the intramolecular H transfer (isomerization). The analysis includes potential energy surface topography, reaction profiles and internal-mode dynamics.

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