0000000000760885

AUTHOR

James S. Chung

showing 1 related works from this author

Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex

2003

A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational trans…

Potential Energy SurfacesCoupled Cluster CalculationsRaman SpectraHelium Neutral AtomsOrganic Compounds ; Helium Neutral Atoms ; Intermolecular Mechanics ; Quasimolecules ; Potential Energy Surfaces ; Ab Initio Calculations ; Coupled Cluster Calculations ; Lennard-Jones Potential ; Isotope Effects ; Isomerism ; Rotational States ; Raman SpectraAb initioGeneral Physics and AstronomyIsotopomerssymbols.namesakePhysics and Astronomy (all)IsomerismAb initio quantum chemistry methodsQuasimoleculesKinetic isotope effectPhysics::Atomic and Molecular ClustersRotational StatesPhysics::Atomic PhysicsLennard-Jones PotentialPhysics::Chemical PhysicsPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]ChemistryOrganic CompoundsIsotope EffectsIntermolecular forceUNESCO::FÍSICA::Química físicaCoupled clusterLennard-Jones potentialsymbolsIntermolecular MechanicsAtomic physicsvan der Waals forceAb Initio Calculations
researchProduct