Theoretical Study of the Reactivity of Mn~＋ with CS_2

来源 :结构化学 | 被引量 : 0次 | 上传用户：cao678

【摘要】

：

The reactions of Mn+(7S,5S) with CS2 have been studied at the B3LYP/TZVP level on both septuplet and quintet potential energy surfaces(PESs).The overall energie

【作者】

：

YU Shi-Wen LI Tao-Hong LIN Xue

【机构】

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SchoolofChemistryandChemicalEngineering,DepartmentofChemistry,DepartmentofChemistry

【出处】

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结构化学

【发表日期】

：

2010年3期

【关键词】

：

硫化锰反应比 7S球蛋白大陆科学钻探势能表面 CS2 计算结果理论数据 manganese cation CS2 reaction mechanis

【基金项目】

：

Suppoted by the Science Foundation of Qujing Normal School （No2008QN004）, the Scientific Research Fund of Yunnan Provincial Education Department （No 08Y0195）, the Scientific Research Fund of Yunnan Pr

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The reactions of Mn+(7S,5S) with CS2 have been studied at the B3LYP/TZVP level on both septuplet and quintet potential energy surfaces(PESs).The overall energies have been refined at the CCSD(T) level.The calculated results indicate that the reactions of

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Theoretical Study of the Reactivity of Mn~＋ with CS_2

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