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
2014 ◽  
Vol 90 (1) ◽  
Author(s):  
Michael Ruggenthaler ◽  
Johannes Flick ◽  
Camilla Pellegrini ◽  
Heiko Appel ◽  
Ilya V. Tokatly ◽  
...  

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT

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.


2019 ◽  
Vol 21 (21) ◽  
pp. 10888-10894
Author(s):  
Jorge Ontaneda ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Ricardo Grau-Crespo

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).


2019 ◽  
Vol 21 (21) ◽  
pp. 10914-10922 ◽  
Author(s):  
Michael C. Bowman ◽  
Gary E. Douberly ◽  
Henry F. Schaefer

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


2017 ◽  
Vol 70 (4) ◽  
pp. 362 ◽  
Author(s):  
Young J. Hong ◽  
Dean J. Tantillo

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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