Nonuniqueness of the Effective Potential Energy and Wave Function in Quantal Density Functional Theory

2009 ◽  
pp. 73-97
Author(s):  
Viraht Sahni
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Potential Energy ◽  
Effective Potential ◽  
Density Functional ◽  
Functional Theory ◽  
Effective Potential Energy ◽  
Quantal Density Functional Theory

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.

Elimination of AgR (R = H, CH3, C6H5) from Collisionally-Activated Argentinated Amines

2000 ◽  
Vol 6 (2) ◽  
pp. 187-192 ◽  
Author(s):  
R. Natasha Grewal ◽  
Christopher F. Rodriquez ◽  
Tamer Shoeib ◽  
Ivan K. Chu ◽  
Ya-Ping Tu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Amino Nitrogen ◽  
Functional Theory ◽  
Immonium Ions

Fragmentation of collisionally-activated argentinated amines results in the formation of Ag+ and non-silver-containing ions. The latter are likely immonium ions that are formed after elimination of AgH and, when the ion structures permit, AgCH3 or AgC6H5. The H, CH3 and C6H5 groups are attached to the carbon alpha to the amino nitrogen, and are believed to be cleaved with the Ag in a 1,2-elimination. This hypothesis is supported by potential energy hypersurfaces calculated using density functional theory for the reactions involving methanamine and ethanamine.

scholarly journals Double-well potential energy surface in the interaction between h-BN and Ni(111)

2019 ◽  
Vol 21 (21) ◽  
pp. 10888-10894
Author(s):  
Jorge Ontaneda ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Ricardo Grau-Crespo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Energy Surface ◽  
Density Functional Theory Calculations ◽  
Dispersion Forces ◽  
Local Correlation ◽  
Functional Theory ◽  
Non Local ◽  
Double Well Potential

Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111).

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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