The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions

Fang Wang, Timothy Steimle, Allan G. Adam, Lan Cheng, John F. Stanton

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The J = 1 ← J = 0 and J = 2 ← J = 1 rotational transitions of ruthenium monocarbide, RuC, have been recorded using the separated field pump/probe microwave optical double resonance technique and analyzed to determine the fine and hyperfine parameters for the X1Σ + state. The 101Ru(I = 5/2) electric quadrupole parameter, eq0Q, and nuclear spin-rotation interaction parameter, CIeff, were determined to be 433.19(8) MHz and -0.049(6) MHz, respectively. The equilibrium bond distance, re, was determined to be 1.605485(2) Å. Hartree-Fock and coupled-cluster calculations were carried out for the properties of the X1Σ+ state. Electron-correlation effects are pronounced for all properties studied. It is shown that (a) the moderate scalar-relativistic contribution to eq0Q is entirely due to the coupling between scalar-relativistic and electron-correlation effects, (b) the spin-free exact two-component theory in its one-electron variant offers a reliable and efficient treatment of scalar-relativistic effects, and (c) non-relativistic theory performs quite well for the prediction of C Ielec, provided that electron correlation is treated accurately.

Original languageEnglish (US)
Article number174318
JournalJournal of Chemical Physics
Volume139
Issue number17
DOIs
StatePublished - Nov 7 2013

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Electron correlations
Ruthenium
rotational spectra
ruthenium
scalars
predictions
electrons
microwave probes
relativistic effects
Microwaves
Pumps
nuclear spin
Electrons
quadrupoles
pumps
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions. / Wang, Fang; Steimle, Timothy; Adam, Allan G.; Cheng, Lan; Stanton, John F.

In: Journal of Chemical Physics, Vol. 139, No. 17, 174318, 07.11.2013.

Research output: Contribution to journalArticle

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