Related Experiment Video
Updated: Aug 9, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Molecular fragment electric moments derived from the fit of the experimental electrostatic potential. Application to
1Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, LCM3B, UPRES A CNRS 7036, Université Henri Poincaré, Nancy 1, Faculté des Sciences, Boulevard de Aiguillettes, BP 239, 54506 Vandoeuvre-lès-Nancy CEDEX, France, and Laboratoire des Sciences des Matériaux, LSM, Université Cadi Ayyad, Faculté des Sciences Semlalia, Boulevard Prince Moulay Abdallah, BP S15, 40000 Marrakech, Morocco.
Abstract:
The electrostatic potential is a multicenter property that can be expressed as a sum of the contributions of electric moments located at each atomic site of a molecule. Independently of the model used to generate the electrostatic potential around the system, these atomic moments can be accurately obtained by the fit of this physical property outside the van der Waals envelop. However, the larger the system, the greater the number of parameters. In this study a way is proposed to reduce the number of centers in the representation of the electrostatic potential which becomes a sum of fragment contributions rather than atomic ones. A sample of six water molecules in different crystal environments was chosen to discuss the derived values of the electric moments referred to the molecular center of mass.
More Related Videos
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Bond Polarity, Dipole Moment, and Percent Ionic Character
Molecular Geometry and Dipole Moments
Mass Spectrometry: Molecular Fragmentation Overview
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
Electric Dipoles and Dipole Moment
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
Induced Electric Dipoles
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
Calculations of Electric Potential II
Consider a...