The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS

Ruohan Zhang, Yuanqin Yu, Timothy Steimle, Lan Cheng

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The B2Σ − X2Π3/2(0,0) bands of a cold molecular beam sample of gold monoxide, AuO, and gold monosulfide, AuS, have been recorded at high resolution both field free and in the presence of a static electric field. The observed electric field induced splittings and shifts were analyzed to produce permanent electric dipole moments, μ→el, of 2.94±0.06 D and 2.22±0.05 D for the X2Π3/2(v = 0) states of AuO and AuS, respectively. A molecular orbital correlation diagram is used to rationalize the trend in ground state μ→el values for AuX (X = F, Cl, O, and S) molecules. The experimentally determined μ→el are compared to those computed at the coupled-cluster singles and doubles (CCSD) level augmented with a perturbative inclusion of triple excitations (CCSD(T)) level of theory.

Original languageEnglish (US)
Article number064307
JournalJournal of Chemical Physics
Volume146
Issue number6
DOIs
StatePublished - Feb 14 2017

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Electric dipole moments
Sulfides
electric moments
Gold
Oxides
Ground state
electric dipoles
sulfides
dipole moments
Electric fields
gold
Molecular beams
ground state
oxides
electric fields
Molecular orbitals
molecular beams
molecular orbitals
diagrams
inclusions

ASJC Scopus subject areas

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

Cite this

The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS. / Zhang, Ruohan; Yu, Yuanqin; Steimle, Timothy; Cheng, Lan.

In: Journal of Chemical Physics, Vol. 146, No. 6, 064307, 14.02.2017.

Research output: Contribution to journalArticle

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