Related Experiment Video
Updated: Jun 2, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Quantifying the anisotropy of intermolecular potential energy surfaces: a critical assessment of available N2-N2
1Computational Chemistry Laboratory, NSTRI, Tehran, Iran. mhkarimijafari@gmail.com
Abstract:
Based on definition of angular central moments, a quantitative measure is proposed for comparative assessment of the anisotropy of different intermolecular potential energy surfaces at different intermolecular distances. Angular spreadness, skewness and peakedness are three features of anisotropy that are used here to describe the distribution of values of interaction energy around its isotropic component. In agreement with qualitative interpretations, the proposed measure exhibits a sharp change in the R-dependent pattern of anisotropy at an intermediate distance where the repulsive forces on the average overcome the attractive ones. The R-dependence of anisotropy of available N(2)-N(2) potentials is examined in comparison with bare ab initio data and considerable discrepancies are found at distances shorter than the onset of repulsion. It is shown that the full experimentally derived potentials with simplified functional forms do not reproduce the correct anisotropy of interaction energy.
More Related Videos
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
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Related Concept Videos
Potential-Energy Criterion for Equilibrium
Thermodynamic Potentials
Molecular Geometry and Dipole Moments
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...