Electronic spectra for OThF have been recorded using fluorescence excitation and two-photon resonantly enhanced ionization techniques. Multiple vibronic bands were observed in the 340–460 nm range. Dispersed fluorescence spectra provided ground state vibrational constants and evidence of extensive vibronic state mixing at higher excitation energies. Two-photon ionization measurements established the ionization energy for OThF of 6.283(5) eV. To guide the assignment of the OThF spectra, electronic structure calculations were carried out using relativistic equation-of-motion coupled-cluster singles and doubles methods. These calculations indicated that spin–orbit induced mixing of the 32A″ and 42A′ states was mediated by a seam of potential energy surface intersections.
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14 January 2025
Research Article|
January 10 2025
Electronic spectroscopy and excited state mixing of OThF
Arianna Rodriguez
;
Arianna Rodriguez
(Formal analysis, Investigation, Writing – review & editing)
1
Department of Chemistry, Emory University
, Atlanta, Georgia 30322, USA
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Jiande Han
;
Jiande Han
(Investigation, Writing – review & editing)
1
Department of Chemistry, Emory University
, Atlanta, Georgia 30322, USA
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Jiarui Yan
;
Jiarui Yan
(Formal analysis, Investigation)
1
Department of Chemistry, Emory University
, Atlanta, Georgia 30322, USA
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Michael C. Heaven
;
Michael C. Heaven
a)
(Conceptualization, Formal analysis, Writing – original draft)
1
Department of Chemistry, Emory University
, Atlanta, Georgia 30322, USA
a)Author to whom correspondence should be addressed: [email protected]. Telephone: (404) 727 6617
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Lan Cheng
Lan Cheng
(Formal analysis, Software, Writing – original draft, Writing – review & editing)
2
Department of Chemistry, Johns Hopkins University
, Baltimore, Maryland 21218, USA
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a)Author to whom correspondence should be addressed: [email protected]. Telephone: (404) 727 6617
J. Chem. Phys. 162, 024305 (2025)
Article history
Received:
October 29 2024
Accepted:
December 26 2024
Citation
Arianna Rodriguez, Jiande Han, Jiarui Yan, Michael C. Heaven, Lan Cheng; Electronic spectroscopy and excited state mixing of OThF. J. Chem. Phys. 14 January 2025; 162 (2): 024305. https://doi.org/10.1063/5.0245862
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