Accession Number : ADA289224

Title :   A Density Functional/Molecular Dynamics Study of the Structure of Liquid Nitromethane.

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Seminario, Jorge M. ; Concha, Monica C. ; Politzer, Peter

PDF Url : ADA289224

Report Date : 20 DEC 1994

Pagination or Media Count : 8

Abstract : A molecular dynamics simulation of liquid nitromethane has been carried out in which a density functional (DF) procedure was used to compute the properties needed to establish the intermolecular force field. The latter was subsequently updated by further DF calculations. The first and second shells of neighbors are found to be at radii of about 6 A and 11 A from a given nitromethane molecule. OH partial pair correlation functions are determined, and Indicate the presence of C-H...0 hydrogen bonding.

Descriptors :   *LIQUIDS, *NITROMETHANE, SIMULATION, DENSITY, DYNAMICS, MOLECULES, HYDROGEN, OXYGEN, CHEMICAL BONDS, CORRELATION, MOLECULE MOLECULE INTERACTIONS, MOLECULAR PROPERTIES, FUNCTIONS(MATHEMATICS).

Subject Categories : Physical Chemistry
      Organic Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE