Search results for "Rotational Isomerism"

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Study of the benzene⋅N2 intermolecular potential-energy surface

2003

The intermolecular potential-energy surface pertaining to the interaction between benzene and N2 is investigated theoretically and experimentally. Accurate intermolecular interaction energies are evaluated for the benzene–N2 van der Waals complex using the coupled cluster singles and doubles including connected triples [CCSD(T)] method and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. After fitting the energies to an analytic function, the intermolecular Schrödinger equation is solved to yield energies, rotational constants, and Raman-scattering coefficients for the lowest intermolecular levels of several benzene–N2 isotopomers. Experimentally, intermolecula…

Potential Energy SurfacesCoupled Cluster CalculationsNitrogenBinding energyGeneral Physics and AstronomyPotential Energy Functionssymbols.namesakePhysics and Astronomy (all)IsomerismQuasimoleculesRotational IsomerismPhysics::Atomic and Molecular ClustersQuantum-mechanical explanation of intermolecular interactionsRotational StatesPhysical and Theoretical ChemistryPhysics::Chemical Physics:FÍSICA::Química física [UNESCO]Basis setSchrodinger EquationChemistryOrganic CompoundsIsotope EffectsIntermolecular forceStimulated Raman ScatteringUNESCO::FÍSICA::Química físicaCoupled clustersymbolsAtomic physicsvan der Waals forceOrganic Compounds ; Nitrogen ; Quasimolecules ; Potential Energy Surfaces ; Potential Energy Functions ; Coupled Cluster Calculations ; Rotational States ; Isomerism ; Isotope Effects ; Stimulated Raman Scattering ; Rotational Isomerism ; Schrodinger EquationRaman spectroscopyRaman scattering
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