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

Abstract

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_s) 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 the B₂H₅^· and B₂H₅⁺ systems, the calculated results are in accordance with the experiments of R?s?i`?.

Key words: Potential energy surface, Isomerization, Adiabatic ionization potential, Transition state

CLC Number:

O641

TrendMD:

SUN Yan-Bo, WU Di, LI Ze-Sheng, HUANG Xu-Ri, SUN Chia-Chung . The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B₂H₅ Radical and Cation[J]. Chem. J. Chinese Universities, 2002, 23(9): 1727.

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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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