Spectroscopic and theoretical studies of ThCl and ThCl

Robert A VanGundy; Joshua H Bartlett; Michael C Heaven; Samuel R Battey; Kirk A Peterson

doi:10.1063/1.4975070

Back

Spectroscopic and theoretical studies of ThCl and ThCl

Journal article

Open access

Peer reviewed

Spectroscopic and theoretical studies of ThCl and ThCl

Robert A VanGundy, Joshua H Bartlett, Michael C Heaven, Samuel R Battey and Kirk A Peterson

The Journal of chemical physics, Vol.146(5), pp.054307-054307

02/07/2017

DOI: https://doi.org/10.1063/1.4975070

Handle:

https://hdl.handle.net/2376/104560

PMID: 28178806

Files and links (1)

url

https://doi.org/10.1063/1.4975070View

Published (Version of record) Open

Abstract

The electronic structures of ThCl and ThCl have been examined using laser induced fluorescence and two-photon ionization techniques. Rotationally resolved spectra, combined with the predictions from relativistic electronic structure calculations, show that the ground state of the neutral molecule is Th (7s 6d)Cl , X Δ . Dispersed fluorescence spectra for ThCl revealed the ground state vibrational levels v = 0-10 and low energy electronic states that also originate from the atomic ion 7s 6d configuration. Pulsed field ionization-zero kinetic energy photoelectron spectroscopy established an ionization energy (IE) for ThCl of 51 344(5) cm , and the ThCl vibrational term energies of the v = 1-3 levels. The zero-point level of the first electronically excited state was found at 949(2) cm . Comparisons with high-level theoretical results indicate that the ground and excited states are Th (7s6d)Cl X Δ and Th (7s )Cl Σ+1, respectively. Relativistic coupled cluster composite thermochemistry calculations yielded an IE within 1.2 kcal/mol of experiment and a bond dissociation energy (118.3 kcal/mol) in perfect agreement with previous experiments.

Metrics

6 Record Views

Details

Title: Spectroscopic and theoretical studies of ThCl and ThCl
Creators: Robert A VanGundy - Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
Joshua H Bartlett - Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
Michael C Heaven - Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
Samuel R Battey - Department of Chemistry, Washington State University, Pullman, Washington 99164, USA
Kirk A Peterson - Department of Chemistry, Washington State University, Pullman, Washington 99164, USA
Publication Details: The Journal of chemical physics, Vol.146(5), pp.054307-054307
Academic Unit: Chemistry, Department of
Publisher: United States
Identifiers: 99900546863601842
Language: English
Resource Type: Journal article