Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes
Валентина А. Карноухова, Ivan V. Fedyanin, Ekaterina V. Dubasova, Алексей А. Анисимов, Ivan V. Ananyev
Abstract
It is shown that the electronic virial-based correlation should be used to estimate bonding contributions to the rigidity of molecular vibrations in crystals.
Topics & Concepts
ChemistryIntermolecular forceSupramolecular chemistryVirial coefficientVirial theoremBonding strengthComputational chemistryIntermolecular interactionCrystallographyChemical physicsMoleculeThermodynamicsCrystal structureOrganic chemistryComposite materialQuantum mechanicsGalaxyPhysicsMaterials scienceCrystallography and molecular interactionsChemical Thermodynamics and Molecular StructureAdvanced Chemical Physics Studies