Related Experiment Video
Updated: Jul 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and
L Bytautas1, N Matsunaga, T Nagata
1Department of Chemistry and Ames Laboratory/US Department of Energy, Iowa State University, Ames, IA 50011, USA.
Abstract:
The nonrelativistic, valence-shell-only-correlated ab initio potential energy curve of the F(2) molecule, which was reported in the preceding paper, is complemented by determining the energy contributions that arise from the electron correlations that involve the core electrons as well as the contributions that are due to spin-orbit coupling and scalar relativistic effects. The dissociation curve rises rather steeply toward the energy of the dissociated atoms because, at larger distances, the atomic quadrupole-quadrupole repulsion and spin-orbit coupling counteract the attractive contributions from incipient covalent binding and correlation forces including dispersion.
More Related Videos
Related Concept Videos
Valence Bond Theory and Hybridized Orbitals
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
The Energies of Atomic Orbitals
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
Bond Energies and Bond Lengths
Atomic Radii and Effective Nuclear Charge
Molecular Orbital Theory II

