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HPO_2异构体结构和相对稳定性 被引量:2

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摘要 在MP2/6-311++G(d,p)和QCISD(t)/6-311++G(3df,2p)(单点)水平下计算得到了包括8个异构体和12个过渡态的HPO2体系势能面.在势能面上,异构体cis-HOPO(EI)的能量是最低的,其次是trans-HOPO(E2)和HPO(O)(C2v,E3),能量分别比cis-HOPO高10.99和48.36 kJ/mol.根据体系的势能面,只有异构体E1和E3具有较高的动力学稳定性,在实验中应该可以观测到.PH和O2直接反应生成的cis-HPOO(E5)和trans-HPOO(E6)经过几步势垒较低的异构化过程就可以异构化为具有较高动力学稳定性的产物E1;而OH和PO反应可直接生成E1.计算结果较好地解释了相关实验.
出处 《中国科学(B辑)》 CAS CSCD 北大核心 2001年第6期513-518,共6页 Science in China(Series B)
基金 国家自然科学基金(批准号:29892168 20171015 20171016) 黑龙江省自然科学基金(批准号:E00-16 B00-06) 理论化学计算国家重点实验室开放课题 黑龙江大学杰出青年科学基金(2002年)资助项目
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同被引文献10

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