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Citation: Yu Hai-Tao, Chi Yu-Juan, Fu Hong-Gang, Huang Xu-Ri, Sun Jia-Zhong. The Structures and Relative Stabilities of HBO₂ Isomers[J]. Acta Physico-Chimica Sinica, ;2002, 18(01): 87-90. doi: 10.3866/PKU.WHXB20020120 shu

The Structures and Relative Stabilities of HBO₂ Isomers

1.
College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin　150080;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun　130023

Received Date: 18 July 2001
Available Online: 15 January 2002

The structures of isomers and transition states of HBO2 system have been investigated using ab initio method at MP2/6311＋＋G(d,p) and QCISD(t)/6311＋＋G(3df,2p)//MP2/6311＋＋G(d,p) (singlepoint) levels of theory. The calculated results show that the chain like HOBO isomer(E1) is kinetically and thermodynamically the most stable isomer. The electronic structure of isomer E1 has been explored. Isomer E2 has C2v symmetry and HBO(O) structure is higher in energy than E1 by 381.72 kJ•mol－1. Because E2 is located in a deeper potential well, it is a stable isomer, and should be observed in experiments.
- HBO₂ system;Electronic structure;Transition state;　Stability;Isomerization
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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通讯作者: 陈斌, bchen63@163.com

The Structures and Relative Stabilities of HBO₂ Isomers