Related Experiment Video
Updated: Jan 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions Using Spinor-Based Coupled Cluster
Brooke O Bonar1, Kirk A Peterson1
1Department of Chemistry, Washington State University, Pullman, Washington 99164, United States.
Abstract:
A fully relativistic, spinor-based coupled cluster composite methodology is used to determine the spectroscopic constants and dissociation energies of ClO, BrO, IO, and their anions, as well as the electron affinities (EAs). This approach utilized the 4-component Dirac-Coulomb-Hamiltonian and thus includes spin at the orbital level in all calculations. Contributions associated with basis set truncation errors, outer-core electron correlation, the Gaunt interaction, and QED were applied. Coupled cluster singles, doubles, and triples (CCSDT) and CCSDT with perturbative quadruples [CCSDT(Q)] calculations were carried out to assess the effects of electron correlation beyond CCSD with perturbative triples [CCSD(T)] using a spinor basis. Resulting D0 and EA values agree to well within 1 kcal/mol of the accurate experimental values. A detailed comparison is made to earlier work using a similar strategy but where scalar relativistic coupled cluster was combined with an a posteriori spin-orbit contributions. The results from the two approaches were found to be remarkably similar.
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
07:24Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
Related Concept Videos
NMR Spectroscopy: Spin–Spin Coupling
Molecular Orbital Theory II
Molecular Orbital Theory I
π Molecular Orbitals of the Allyl Cation and Anion
Molecular Spectroscopy: Absorption and Emission
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...