Research ArticlesNo Access

THE H₂NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

ABRAHAM F. JALBOUT

Instituto de Quimica, Universidad Nacional Autonoma de Mexico, Mexico D.F.

https://doi.org/10.1142/S0219633607003143Cited by:0 (Source: Crossref)

Abstract

The transition states for the H₂NO 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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