The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B2H5 Radical and Cation

Yan Bo Sun; Di Wu; Ze Sheng Li; Xu Ri Huang; Chia Chung Sun

The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B₂H₅ Radical and Cation

Yan Bo Sun^*, Di Wu, Ze Sheng Li, Xu Ri Huang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

Abstract

Ab initio calculations for B₂H₅⁺ cation and neutral B₂H₅^. radical have been performed at B3LYP/ 6-311G(d,p) and QCISD(T)/6-311 + +G(3df, 2p) (single-point) level to give nine isomers, i.e. for B₂H₅⁺, there are two singlets (D_3h, C₁) and three triplets (C_s, C₁, C₁); for B₂H₅^. , there are four singlets (C_2V, C_s, C_s, C_s). The calculated results also give five transition states associated with the isomers. The adiabatic ionization potentials of the two B₂H₅^. radicals (singly bridged C_2v) and (doubly bridged C,) are 6. 84 and 7. 65 eV, respectively. For the B₂H₅⁺, the energy difference between the most stable triplet state (singly bridged C_s) and the lowest singlet state (triply bridged D_3h) is 4. 72 eV. For theB₂H₅^. and B2H5f systems, the calculated results are in accordance with the experiments of Rǔsči(Combining vertical line above)č.

Original language	English
Pages (from-to)	1730
Number of pages	1
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	23
Issue number	9
Publication status	Published - Sept 2002
Externally published	Yes

Keywords

Adiabatic ionization potential
Isomerization
Potential energy surface
Transition state

Cite this

Sun, Y. B., Wu, D., Li, Z. S., Huang, X. R., & Sun, C. C. (2002). The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B₂H₅ Radical and Cation. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 23(9), 1730.

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title = "The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B2H5 Radical and Cation",

abstract = "Ab initio calculations for B2H5+ cation and neutral B2H5. radical have been performed at B3LYP/ 6-311G(d,p) and QCISD(T)/6-311 + +G(3df, 2p) (single-point) level to give nine isomers, i.e. for B2H5+, there are two singlets (D3h, C1) and three triplets (Cs, C1, C1); for B2H5. , there are four singlets (C2V, Cs, Cs, Cs). The calculated results also give five transition states associated with the isomers. The adiabatic ionization potentials of the two B2H5. radicals (singly bridged C2v) and (doubly bridged C,) are 6. 84 and 7. 65 eV, respectively. For the B2H5+, the energy difference between the most stable triplet state (singly bridged Cs) and the lowest singlet state (triply bridged D3h) is 4. 72 eV. For theB2H5. and B2H5f systems, the calculated results are in accordance with the experiments of Rǔs{\v c}i(Combining vertical line above){\v c}.",

keywords = "Adiabatic ionization potential, Isomerization, Potential energy surface, Transition state",

author = "Sun, {Yan Bo} and Di Wu and Li, {Ze Sheng} and Huang, {Xu Ri} and Sun, {Chia Chung}",

year = "2002",

month = sep,

language = "English",

volume = "23",

pages = "1730",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

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AU - Sun, Yan Bo

AU - Wu, Di

AU - Li, Ze Sheng

AU - Huang, Xu Ri

AU - Sun, Chia Chung

PY - 2002/9

Y1 - 2002/9

N2 - Ab initio calculations for B2H5+ cation and neutral B2H5. radical have been performed at B3LYP/ 6-311G(d,p) and QCISD(T)/6-311 + +G(3df, 2p) (single-point) level to give nine isomers, i.e. for B2H5+, there are two singlets (D3h, C1) and three triplets (Cs, C1, C1); for B2H5. , there are four singlets (C2V, Cs, Cs, Cs). The calculated results also give five transition states associated with the isomers. The adiabatic ionization potentials of the two B2H5. radicals (singly bridged C2v) and (doubly bridged C,) are 6. 84 and 7. 65 eV, respectively. For the B2H5+, the energy difference between the most stable triplet state (singly bridged Cs) and the lowest singlet state (triply bridged D3h) is 4. 72 eV. For theB2H5. and B2H5f systems, the calculated results are in accordance with the experiments of Rǔsči(Combining vertical line above)č.

AB - Ab initio calculations for B2H5+ cation and neutral B2H5. radical have been performed at B3LYP/ 6-311G(d,p) and QCISD(T)/6-311 + +G(3df, 2p) (single-point) level to give nine isomers, i.e. for B2H5+, there are two singlets (D3h, C1) and three triplets (Cs, C1, C1); for B2H5. , there are four singlets (C2V, Cs, Cs, Cs). The calculated results also give five transition states associated with the isomers. The adiabatic ionization potentials of the two B2H5. radicals (singly bridged C2v) and (doubly bridged C,) are 6. 84 and 7. 65 eV, respectively. For the B2H5+, the energy difference between the most stable triplet state (singly bridged Cs) and the lowest singlet state (triply bridged D3h) is 4. 72 eV. For theB2H5. and B2H5f systems, the calculated results are in accordance with the experiments of Rǔsči(Combining vertical line above)č.

KW - Adiabatic ionization potential

KW - Isomerization

KW - Potential energy surface

KW - Transition state

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The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B₂H₅ Radical and Cation

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