Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5059
PIRA download icon_1.1View/Download Full Text
Title: Heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) and their cations
Authors: Lee, EPF
Wright, TG
Issue Date: 8-Oct-2005
Source: Journal of chemical physics, 8 Oct. 2005, v. 123, no. 14, 144309, p. 1-8
Abstract: The heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) have been studied by high-level ab initio calculations. The RCCSD(T)method has been employed, combined with large flexible valence basis sets. All-electron basis sets are used for potassium and sulfur, with effective core potentials being used for the other metals, describing the core electrons. Potential-energy curves are calculated for the lowest two neutral and cationic states: all neutral monosulfide species have a ²II ground state, in contrast with the alkali-metal monoxide species, which undergo a change in the electronic ground state from ²II to ²Σ⁺ as the group is descended. In the cases of KS, RbS, and CsS, spin-orbit curves are also calculated. We also calculate potential-energy curves for the lowest ³Σ⁻ and ³II states of the cations. From the potential-energy curves, spectroscopic constants are derived, and for KS the spectroscopic results are compared to experimental spectroscopic values. Ionization energies, dissociation energies, and heats of formation are also calculated; for KS, we explore the effects of relativity and basis set extrapolation on these values.
Keywords: Potassium compounds
Rubidium compounds
Caesium compounds
Francium compounds
Ab initio calculations
Coupled cluster calculations
Potential energy surfaces
Ground states
Ionisation potential
Dissociation energies
Relativistic corrections
Molecular electronic states
Publisher: American Institute of Physics
Journal: Journal of chemical physics 
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.2042450
Rights: © 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in E. P. F. Lee & T. G. Wright, J. Chem. Phys. 123, 144309 (2005) and may be found at http://link.aip.org/link/?jcp/123/144309.
Appears in Collections:Journal/Magazine Article

Files in This Item:
File Description SizeFormat 
Lee_Heavier_alkali-metal.pdf121.85 kBAdobe PDFView/Open
Open Access Information
Status open access
File Version Version of Record
Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page views

113
Last Week
7
Last month
Citations as of May 15, 2022

Downloads

147
Citations as of May 15, 2022

SCOPUSTM   
Citations

5
Last Week
0
Last month
0
Citations as of May 12, 2022

WEB OF SCIENCETM
Citations

5
Last Week
0
Last month
0
Citations as of May 19, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.