Physical Chemistry Chemical Physics · 2017 · 43 citations · 101 references
Natural SciencesChemistryComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsComputational Quantum ChemistryDensity Functional TheoryElectronic StructureNeural NetworksPotential Energy SurfacesAb Initio CalculationsAb Initio Potential Energy SurfacesAb Initio SimulationsComplete Basis Set ExtrapolationNeural Network ModelingPotential Energy Surface AnalysisPotential Energy Surface ConstructionVibrational Frequencies
above the energy minimum. The PESs are validated by computing vibrational energies using block improved relaxation with the multi configuration time dependent Hartree (MCTDH) approach. The vibrational frequencies obtained on the PESs are compared to available experimental measurements, previous theoretical computations based on a CCSD(T)/cc-pVQZ(-g functions) PES, and anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The results suggest that these are the best available PESs for HONO, and thus, should be suitable for a variety of dynamics studies, including quantum dynamics with MCTDH where the sum-of-products form can be exploited for computational efficiency.
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