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5. Molecular orbital ab initio and density functional theoretical study on reaction between PH2 and NO

Molecular orbital ab initio and density functional theoretical study on reaction between PH2 and NO

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

【摘 要】

：

The theoretical study of reaction between PH2 and NO on the ground state potential energy surface is reported by using molecular orbital ab initio calculation a

【作 者】

：

HU Zhengfa(胡正发) WANG Zhenya(王振 

【机 构】

：

LaboratoryofEnvironmentSpectroscopy

【出 处】

：

中国科学：数学英文版

【发表日期】

：

2002年9期

【关键词】

：

quantum chemistry ab initio B3LYP theory level REACTION potential surface PH2 

【基金项目】

：

This work was supported by the National Natural Science Foundation of China (Grant No. 29773044).

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The theoretical study of reaction between PH2 and NO on the ground state potential energy surface is reported by using molecular orbital ab initio calculation and density function theory (DFT). Equilibrium structural parameters, harmonic vibrational frequ

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