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. |
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| 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] |
| Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 176451405 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Tang%2C+Carson+L%2E%22">Tang, Carson L.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Heide%2C+Alexander+G%2E%22">Heide, Alexander G.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Heide%2C+Alexandra+D%2E%22">Heide, Alexandra D.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Douberly%2C+Gary+E%2E%22">Douberly, Gary E.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Turney%2C+Justin+M%2E%22">Turney, Justin M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Schaefer%2C+Henry+F%2E%22">Schaefer, Henry F.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> ccq@uga.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 5/15/2024, Vol. 45 Issue 13, p985-994. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+analysis%22">Surface analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Ground+state+energy%22">Ground state energy</searchLink><br /><searchLink fieldCode="DE" term="%22Thallium+compounds%22">Thallium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Comparative+studies%22">Comparative studies</searchLink><br /><searchLink fieldCode="DE" term="%22Gallium+alloys%22">Gallium alloys</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/jcc.27293 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 985 Subjects: – SubjectFull: Potential energy surfaces Type: general – SubjectFull: Surface analysis Type: general – SubjectFull: Ground state energy Type: general – SubjectFull: Thallium compounds Type: general – SubjectFull: Comparative studies Type: general – SubjectFull: Gallium alloys Type: general Titles: – TitleFull: Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Tang, Carson L. – PersonEntity: Name: NameFull: Heide, Alexander G. – PersonEntity: Name: NameFull: Heide, Alexandra D. – PersonEntity: Name: NameFull: Douberly, Gary E. – PersonEntity: Name: NameFull: Turney, Justin M. – PersonEntity: Name: NameFull: Schaefer, Henry F. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 05 Text: 5/15/2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 01928651 Numbering: – Type: volume Value: 45 – Type: issue Value: 13 Titles: – TitleFull: Journal of Computational Chemistry Type: main |
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