Physical Chemistry Chemical Physics · 2022 · 13 citations · 54 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsChemical PotentialComputational Quantum ChemistryDensity Functional TheoryMolecular Orbital TheoryPotential Energy SurfacesComplete Basis Set ExtrapolationGlobal Potential Energy Surface FittingGround State PropertiesMolecular Potential Energy SurfacesPotential Energy Surface ConstructionPotential Energy Surface Topography
A global PEC of the ground state PH 2 was constructed using the CHIPR method based on accurate MRCI(Q)/CBS(T, Q) energy points. The ICS and k ( T ) of P( 2 D) + H 2 (X 1 Σ+g) → PH(X 3 Σ − ) + H( 2 S) were calculated based on the QCT method.
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