Related Experiment Video
Updated: Jul 13, 2026

Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
Published on: February 14, 2014
Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states
Timothy Kowalczyk1, Anna I Krylov
1Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA.
Abstract:
The electronic structure of CO3 is characterized by equation-of-motion and coupled-cluster methods. C(2v) and D(3h) isomers are considered. Vertical excitation energies, transition dipoles, and the molecular orbital character of the excited states are presented for singlet and triplet manifolds. Ground-state equilibrium structures and frequencies are strongly affected by vibronic interactions with low-lying excited states. At D(3h) geometries, the vibronic interactions are enhanced by the Jahn-Teller character of the excited states. The curvature of the potential energy surface and the existence of the D(3h) minimum are very sensitive to the correlation treatment and the basis set. The correlation effects are stronger at D(3h), in agreement with a smaller HOMO-LUMO gap.
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
11:45Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps
Published on: August 17, 2017
Related Concept Videos
Molecular Orbital Theory I
Molecular Orbital Theory II
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...
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...
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
π Electron Effects on Chemical Shift: Overview