Structures and stabilities of HPO2 isomers

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：lcb225

【摘要】

：

The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2

【作者】

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于海涛黄旭日池玉娟李泽生傅宏刚孙家钟

【出处】

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中国科学：化学英文版

【发表日期】

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2002年1期

【关键词】

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potential energy surface HPO2 MOLECULE ISOMERIZATION stability. potential energy

【基金项目】

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This work was supported by the National Natural Science Foundation of China (Grant Nos.29892168, 20171015 and 20171016), Science Foundation for Excellent Youths of Heilongjiang University (2002), the

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The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2p)(single-point) levels of theory. On the potential energy surface, cis-HOPO(E1) is found to be

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Structures and stabilities of HPO<sub>2</sub> isomers

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