Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

2009 ◽  
Vol 125 (3-6) ◽  
pp. 445-451 ◽  
Author(s):  
Mohamed Zbiri ◽  
Mark R. Johnson ◽  
Gordon J. Kearley ◽  
Fokko M. Mulder
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Energy Surface ◽  
Transfer Integrals

Transition states of spin-forbidden reactions

2018 ◽  
Vol 20 (6) ◽  
pp. 4129-4136 ◽  
Author(s):  
Bo Yang ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Approximation Method ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Energy Surface ◽  
Transition States ◽  
Stationary Points

New approximation method for locating stationary points on lowest spin-coupled potential energy surface (PES) using density functional calculations.

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.

The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade

2017 ◽  
Vol 70 (4) ◽  
pp. 362 ◽  
Author(s):  
Young J. Hong ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Functional Theory ◽  
Density Functional Theory Computations

An energetically viable (on the basis of results from density functional theory computations) pathway to the diterpene variediene is described. Only one of the three secondary carbocations along this pathway is predicted to be a minimum on the potential energy surface.

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