scholarly journals Theoretical investigation of the potential energy surface for the NH2+NO reaction via density functional theory and ab initio molecular electronic structure theory

1997 ◽  
Vol 106 (22) ◽  
pp. 9236-9251 ◽  
Author(s):  
Eric W.-G. Diau ◽  
Sean C. Smith
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Potential Energy ◽  
Density Functional ◽  
Energy Surface ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Functional Theory ◽  
Molecular Electronic Structure

scholarly journals Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

2014 ◽  
Vol 90 (1) ◽  
Author(s):  
Michael Ruggenthaler ◽  
Johannes Flick ◽  
Camilla Pellegrini ◽  
Heiko Appel ◽  
Ilya V. Tokatly ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Optics ◽  
Density Functional ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
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.

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).

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

2019 ◽  
Vol 21 (21) ◽  
pp. 10914-10922 ◽  
Author(s):  
Michael C. Bowman ◽  
Gary E. Douberly ◽  
Henry F. Schaefer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectra ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Molecular Electronic Structure

Three constitutional isomers of both Ca2H2 and Ca2H4 have been characterized with molecular electronic structure theory.

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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