Three-Dimensional Potential Energy Surface of Selected Carbohydrates’ CH/π Dispersion Interactions Calculated by High-Level Quantum Mechanical Methods

2011 ◽  
Vol 17 (20) ◽  
pp. 5680-5690 ◽  
Author(s):  
Stanislav Kozmon ◽  
Radek Matuška ◽  
Vojtěch Spiwok ◽  
Jaroslav Koča
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Three Dimensional ◽  
Quantum Mechanical ◽  
Dispersion Interactions ◽  
Mechanical Methods ◽  
High Level

scholarly journals Three Dimensional Potential Energy Surface For The F3

2021 ◽  
Author(s):  
Jing Cao ◽  
Chunmei Hu ◽  
Hongmei Yu ◽  
Yuxuan Bai ◽  
Yanchun Li ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Three Dimensional ◽  
Basis Set ◽  
B Spline ◽  
Adiabatic Potential Energy Surface ◽  
High Level ◽  
Energy Surfaces

Abstract In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in MOLPRO quantum chemistry package using Jacobi coordinate. Meanwhile, B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30°, 60°, and 90°. Analysing the global potential energy surfaces one can get the conclusion that reactants should overcome at least 0.894 eV energy to cross transition state and reach products.

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.

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