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5. Theoretical study of spin-orbit coupling and intersystem crossing in the two-state reaction between

Theoretical study of spin-orbit coupling and intersystem crossing in the two-state reaction between

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：yun09

【摘 要】

：

Nb (NH2 ) 的反应的二状态的机制 3 在 B3LYP 水平与汗衫和三位字节势能表面上的 N2O 被调查了。在势能表面之间的十字路口点用不同方法被定位了。紧张模型的分析证明汗衫说

【作 者】

：

LV LingLing WANG XiaoFang ZHU 

【机 构】

：

CollegeofLifeScienceandChemistry,CollegeofChemistryandChemicalEngineering

【出 处】

：

中国科学：化学英文版

【发表日期】

：

2012年1期

【关键词】

：

反应势能面 自旋交叉 D轨道 耦合系统 铌 氧化亚氮 LUMO B3LYP two-state reaction mechanism spin-orbit co 

【基金项目】

：

Tianshui Normal University for a grant from the ＂QingLan＂ Talent Engineering Funds, the Key Project of Chinese Ministry of Education（211189） for support of this research

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论文部分内容阅读

Nb (NH2 ) 的反应的二状态的机制 3 在 B3LYP 水平与汗衫和三位字节势能表面上的 N2O 被调查了。在势能表面之间的十字路口点用不同方法被定位了。紧张模型的分析证明汗衫说四坐标( N2O ) Nb ( NH2 )有 N2O 的 3 建筑群经由终端 N 原子协作结合了( 1 2 )在反应的起始的阶段是更稳定的，自从弯曲 N2O 碎片[ E def ( N2O )= 86.1 kcal mol1 ]导致二倍地退化的 LUMO 切开的一个精力；低精力的 LUMO 现在能强烈结合占据 Nb

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