The Journal of Physical Chemistry A · 2003 · 40 citations · 25 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsQuantum ChemistryAb Initio MethodsDensity Functional TheoryMolecular Orbital TheoryMultireference MethodsPotential Energy SurfacesAb Initio CalculationsAb Initio Potential Energy SurfacesAnalytic Potential Energy SurfacesConfiguration Interaction ExpansionElectronic Structure CorrectionsGlobal Potential Energy Surface FittingMolecular Potential Energy SurfacesPotential Energy Surface Topography
A single-valued double many-body expansion potential energy surface is reported for ground-state HN 2 by fitting accurate ab initio energies that have been suitably corrected by scaling for the H−N 2 and N−NH regions. The energies of ∼900 geometries have been calculated at the multireference configuration interaction level, using aug-cc-pVQZ basis sets of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined in detail.
25