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Theoretical study of B3O radical isomers and their interconversion pathways.

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Title: Theoretical study of B3O radical isomers and their interconversion pathways.
Authors: Chang-bin Shao1, Lin Jin1, Li-juan Fu1 yhdd@mail.jlu.edu.cn, Ding, Yi-hong1
Source: Molecular Physics. 11/10/2009, Vol. 107 Issue 22, p2395-2402. 8p. 4 Diagrams, 2 Charts, 1 Graph.
Subjects: Potential energy surfaces, Molecular structure, Chemical structure, Nuclear isomers, Quantum theory, Quantum chemistry
Abstract: Despite the fact that B3O is the second simplest BnO radical after BO, a controversy recently emerged concerning the molecular structure of its global minimum. Two recent theoretical groups predicted the linear quartet BBBO to be the ground isomer. By contrast, another recent theoretical group reported that B3O has a doublet B3-ring ground structure. Moreover, larger BnO clusters usually have low-lying B3-ring isomers. In order to determine the accurate energetic competition between linear and cyclic structures in both the doublet and quartet, and to understand the detailed isomerism between various isomers, which is vital for understanding the formation mechanism of B3O, we report the first potential energy surface (PES) study of B3O at various computational levels, including CCSD(T)/6-311+G(2df), CCSD(T)/aug-cc-pVTZ, CCSD(T)/aug-cc-pVQZ and G3B3 for the single-point energy, as well as B3LYP/6-311+G(d) and QCISD/6-311+G(d) for geometrical optimisation. It is shown that the isomers in the quartet state are all thermodynamically more stable than the corresponding doublet ones, and on both the quartet and doublet PESs, the linear form has the lowest energy. Therefore, our study on both linear and cyclic isomers shows that the linear quartet BBBO 401 is definitively the ground isomer. Although being much less stable than the quartet linear BBBO global minimum by >20 kcal mol-1, five cyclic isomers exist as local minima, with the bi-cyclic structure 402 possessing the smallest barrier of around 15 kcal mol-1. The dissociation energies for direct combination processes B3 + O, B2 + BO and B + B2O are discussed. The present work may be helpful in obtaining a deep understanding of the doping and oxidation process of pure Bn clusters. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd 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.)
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  Data: Theoretical study of B3O radical isomers and their interconversion pathways.
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  Data: <searchLink fieldCode="AR" term="%22Chang-bin+Shao%22">Chang-bin Shao</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lin+Jin%22">Lin Jin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Li-juan+Fu%22">Li-juan Fu</searchLink><relatesTo>1</relatesTo><i> yhdd@mail.jlu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Ding%2C+Yi-hong%22">Ding, Yi-hong</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. 11/10/2009, Vol. 107 Issue 22, p2395-2402. 8p. 4 Diagrams, 2 Charts, 1 Graph.
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  Data: <searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+isomers%22">Nuclear isomers</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+theory%22">Quantum theory</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink>
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  Data: Despite the fact that B3O is the second simplest BnO radical after BO, a controversy recently emerged concerning the molecular structure of its global minimum. Two recent theoretical groups predicted the linear quartet BBBO to be the ground isomer. By contrast, another recent theoretical group reported that B3O has a doublet B3-ring ground structure. Moreover, larger BnO clusters usually have low-lying B3-ring isomers. In order to determine the accurate energetic competition between linear and cyclic structures in both the doublet and quartet, and to understand the detailed isomerism between various isomers, which is vital for understanding the formation mechanism of B3O, we report the first potential energy surface (PES) study of B3O at various computational levels, including CCSD(T)/6-311+G(2df), CCSD(T)/aug-cc-pVTZ, CCSD(T)/aug-cc-pVQZ and G3B3 for the single-point energy, as well as B3LYP/6-311+G(d) and QCISD/6-311+G(d) for geometrical optimisation. It is shown that the isomers in the quartet state are all thermodynamically more stable than the corresponding doublet ones, and on both the quartet and doublet PESs, the linear form has the lowest energy. Therefore, our study on both linear and cyclic isomers shows that the linear quartet BBBO 401 is definitively the ground isomer. Although being much less stable than the quartet linear BBBO global minimum by >20 kcal mol-1, five cyclic isomers exist as local minima, with the bi-cyclic structure 402 possessing the smallest barrier of around 15 kcal mol-1. The dissociation energies for direct combination processes B3 + O, B2 + BO and B + B2O are discussed. The present work may be helpful in obtaining a deep understanding of the doping and oxidation process of pure Bn clusters. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd 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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        Value: 10.1080/00268970903317247
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        Text: English
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        PageCount: 8
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        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Chemical structure
        Type: general
      – SubjectFull: Nuclear isomers
        Type: general
      – SubjectFull: Quantum theory
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      – SubjectFull: Quantum chemistry
        Type: general
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      – TitleFull: Theoretical study of B3O radical isomers and their interconversion pathways.
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            NameFull: Chang-bin Shao
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            NameFull: Lin Jin
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            NameFull: Li-juan Fu
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            NameFull: Ding, Yi-hong
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              M: 11
              Text: 11/10/2009
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              Y: 2009
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