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Volume 29
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range

by
Luiz V. S. Dalagnol
1,
Sarvesh Kumar
2,3,
Alessandra S. Barbosa
1,
Umma S. Akther
2,
Nykola C. Jones
4,
Søren V. Hoffmann
4,
Márcio H. F. Bettega
1,* and
Paulo Limão-Vieira
2,*
1
Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, Curitiba 81531-980, Paraná, Brazil
2
Atomic and Molecular Collisions Laboratory, CEFITEC-Centre of Physics and Technological Research, Department of Physics, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal
3
Chemical Sciences Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley 94720, CA, USA
4
ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark
*
Authors to whom correspondence should be addressed.
Molecules 2024, 29(23), 5619; https://doi.org/10.3390/molecules29235619
Submission received: 8 November 2024 / Revised: 25 November 2024 / Accepted: 26 November 2024 / Published: 27 November 2024
(This article belongs to the Special Issue Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results—2nd Edition)
Versions Notes

Abstract

We report absolute high-resolution vacuum ultraviolet (VUV) photoabsorption cross-sections of carbon tetrachloride (CCl4) in the photon energy range 5.0–10.8 eV (248–115 nm). The molecular spectrum and electronic structure have been comprehensively investigated together with quantum chemical calculations, providing geometries, bond lengths, vertical excitation energies and oscillator strengths. The major electronic excitations have been assigned to valence and Rydberg transitions which are also accompanied by vibrational excitation assigned to degenerate stretching, and degenerate deformation modes. The rather complex nuclear dynamics along the degenerate deformation mode, , have been thoroughly investigated by Time-Dependent Density Functional Theory (TD-DFT) method. The relevant Jahn–Teller distortion operative within the lowest-lying electronic excited-state is shown here for the first time in order to yield a weak absorption feature at 6.156 eV. Further calculations on the potential energy curves for the singlet excited-states along the C–Cl stretching coordinate show the relevance of efficient C–Cl bond excision.
Keywords: carbon tetrachloride; cross-sections; theoretical calculations; spectroscopy carbon tetrachloride; cross-sections; theoretical calculations; spectroscopy

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MDPI and ACS Style

Dalagnol, L.V.S.; Kumar, S.; Barbosa, A.S.; Akther, U.S.; Jones, N.C.; Hoffmann, S.V.; Bettega, M.H.F.; Limão-Vieira, P. Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range. Molecules 2024, 29, 5619. https://doi.org/10.3390/molecules29235619

AMA Style

Dalagnol LVS, Kumar S, Barbosa AS, Akther US, Jones NC, Hoffmann SV, Bettega MHF, Limão-Vieira P. Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range. Molecules. 2024; 29(23):5619. https://doi.org/10.3390/molecules29235619

Chicago/Turabian Style

Dalagnol, Luiz V. S., Sarvesh Kumar, Alessandra S. Barbosa, Umma S. Akther, Nykola C. Jones, Søren V. Hoffmann, Márcio H. F. Bettega, and Paulo Limão-Vieira. 2024. "Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range" Molecules 29, no. 23: 5619. https://doi.org/10.3390/molecules29235619

APA Style

Dalagnol, L. V. S., Kumar, S., Barbosa, A. S., Akther, U. S., Jones, N. C., Hoffmann, S. V., Bettega, M. H. F., & Limão-Vieira, P. (2024). Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range. Molecules, 29(23), 5619. https://doi.org/10.3390/molecules29235619

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