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Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment.

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Title: Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment.
Authors: Tang, Carson L.1 (AUTHOR), Heide, Alexander G.1 (AUTHOR), Heide, Alexandra D.1 (AUTHOR), Douberly, Gary E.1 (AUTHOR), Turney, Justin M.1 (AUTHOR), Schaefer, Henry F.1 (AUTHOR) ccq@uga.edu
Source: Journal of Computational Chemistry. 5/15/2024, Vol. 45 Issue 13, p985-994. 10p.
Subjects: Potential energy surfaces, Surface analysis, Ground state energy, Thallium compounds, Comparative studies, Gallium alloys
Abstract: Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet Tl 2H 2 potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 M 2H 2 (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist. [ABSTRACT FROM AUTHOR]
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Abstract:Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet Tl 2H 2 potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 M 2H 2 (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist. [ABSTRACT FROM AUTHOR]
ISSN:01928651
DOI:10.1002/jcc.27293