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RESEARCH PRODUCT
Montecarlo calculation of the structure of liquid acetonitrile
Carmelo E. NotaroGianfranco La Mannasubject
ChemistryStructure (category theory)Ab initioCondensed Matter PhysicsAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic Materialschemistry.chemical_compoundComputational chemistryPair correlationMaterials ChemistryPhysical chemistryPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAcetonitrileSpectroscopydescription
Abstract A Montecarlo calculation of the structure of liquid acetonitrile, based on a Lonnard-Jones ab initio potential, has been performed. Pair correlation functions between all the heavy atoms are obtained for distances within 8 A°. The features of the obtained structure are discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1992-10-01 | Journal of Molecular Liquids |