University of Illinois Urbana-Champaign

The molecular constants of the x2σ+, a2π, b2σ+, and c2π electronic states of the calcium monohalide radicals

Field, Robert W.

Content Files
4703.pdf

Permalink

https://hdl.handle.net/2142/107618

Description

Title
The molecular constants of the x2σ+, a2π, b2σ+, and c2π electronic states of the calcium monohalide radicals
Author(s)
Field, Robert W.
Contributor(s)
  • Bahrini, Chiheb
  • Taieb, Guy
Issue Date
2020-06-25
Keyword(s)
  • Perturbations
  • Resonances
  • *-Teller
Date of Ingest
2020-06-26T03:04:44Z
Abstract
The alkaline earth monohalides are molecules of interest in fields such as astrophysics, high-temperature chemistry, chemiluminescent reactions, spectroscopy, computational chemistry, and cold molecule trapping. The electronic properties of the CaX molecules are well described by Ligand Field Theory. These properties include the relative energies of the X, A, B, and C states, their spin-orbit, spin-rotation, and lambda-doubling constants, and their spin-orbit and L-uncoupling perturbation matrix elements. In this talk we will present some Ligand Field Theory-based ideas: Schmidt orthogonalization, ligand-induced 4p-3d induced polarization, ligand-to-metal charge transfer, and molecular orbital-size based on effective principal quantum number 1/n*$^(3)$ orbital radius scaling. This paper is dedicated to Joelle Rostas (deceased June 2019) who spent many years studying the alkaline earth monohalide molecules and discussing them with the authors of this talk.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107618
Copyright and License Information
Copyright 2020 is held by the Author(s)

Owning Collections

Abstracts & Presentations - 2020 International Symposium on Molecular Spectroscopy PRIMARY