P=O Bond Dissociation Enthalpies High-level ab initio and DFT study

来源 :第九届全国物理有机化学学术会议 | 被引量 : 0次 | 上传用户：leoni002

【摘要】

：

The P=O bond dissociation enthalpies(BDE) were calculated using high-level ab initio methods including G3,G3B3,CBS-Q,CBS-4M,CCSD(T),and MP2.Based on the compari

【作者】

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Wen-Rui Zheng

【机构】

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DepartmentofChemistryandChemicalEngineering,ShanghaiUniversityofEngineeringScience,Shanghai201620,Ch

【出处】

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第九届全国物理有机化学学术会议

【发表日期】

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2011年12期

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The P=O bond dissociation enthalpies(BDE) were calculated using high-level ab initio methods including G3,G3B3,CBS-Q,CBS-4M,CCSD(T),and MP2.Based on the comparison of these theoretical values and experimental ones,the performances of a number of density functional theory (DFT) methods were then assessed.

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P=O Bond Dissociation Enthalpies High-level ab initio and DFT study

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