Related Experiment Video
Updated: Jan 16, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Theoretical study of the RbHe electronic excited states
A Lecoeur1, E Hochard1, J Douady1
1Normandie Univ, ENSICAEN, UNICAEN, CEA, CNRS, CIMAP, UMR 6252, BP 5133, F-14070 Caen Cedex 05, France. gervais@ganil.fr.
Abstract:
We investigate the electronic excited states of the RbHe molecule with the help of ab initio model core polarization potential (AIM-CPP). We focus on the lowest-energy states correlating with the Rb atom excited states, up to the 4f configuration. To assess the quality of our approach, we compare the potential energy curves (PECs) with the most accurate ab initio wave function methods, MRCI and CCSD(T). We also compare the transition energies from 5p to 5d configurations with the high-resolution experimental absorption spectrum obtained by interferometric method. Our analysis shows that the AIM-CPP method is remarkably reliable and accurate to predict the PECs and related ro-vibrational states of the RbHe molecule.
Related Concept Videos
The Bohr Model
The Quantum-Mechanical Model of an Atom
Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals
Radicals: Electronic Structure and Geometry
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
π Electron Effects on Chemical Shift: Overview
UV–Vis Spectroscopy: Molecular Electronic Transitions

