Physical Chemistry Chemical Physics · 2005 · 46 citations · 33 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsMolecular Energy LevelsMolecular Orbital TheoryMultireference MethodsPotential Energy SurfacesAb Initio CalculationsAb Initio Potential Energy SurfacesAvoided CrossingsConical IntersectionsGlobal Potential Energy Surface FittingMolecular Potential Energy SurfacesPotential Energy Surface TopographyTopology Of Potential Energy Surfaces
A single-sheeted DMBE potential energy surface is reported for the reactions N(4S)+H2<-->NH(X3Sigma-)+H based on a fit to accurate multireference configuration interaction energies. These have been calculated using the aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference, being semi-empirically corrected by scaling the two-body and three-body dynamical correlation energies. The topographical features of the novel global potential energy surface are examined in detail, including a conical intersection involving the two first 4A'' potential energy surfaces which has been transformed into an avoided crossing in the present single-sheeted representation.
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