| 气相中Zr活化CH_4分子C—H键的理论研究 |
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| 引用本文： | 王永成,崔丹丹,耿志远,刘会文,王强.气相中Zr活化CH_4分子C—H键的理论研究[J].西北师范大学学报,2010,46(3):75-79. |
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| 作者姓名： | 王永成 崔丹丹 耿志远 刘会文 王强 |
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| 作者单位： | 西北师范大学化学化工学院,甘肃兰州,730070 |
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| 摘 要： | 采用密度泛函理论和高级电子相关耦合簇方法,在CCSD/6-311++G(3df,3pd)//B3LYP/6-311++G(3df,3pd)理论水平下,研究了两个自旋态下的Zr原子活化CH4分子中C—H键逐个夺取H原子的微观反应机理.通过计算,讨论了势能面交叉和可能的自旋翻转过程.用Harvey等的方法优化出最低能量交叉点(MECP),并计算了MECP处相应的自旋-轨道耦合常数(SOC),进一步讨论了Zr与CH4的反应中不同势能面之间的"系间窜越"(ISC)的可能性.
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| 关 键 词： | Zr活化CH4 密度泛函理论(DFT) 最低能量交叉点(MECP) 自旋-轨道耦合(SOC) |
A theoretical study of the mechanism of C-H bonding activation between Zr and CH4 |
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| WANG Yong-cheng,CUI Dan-dan,GENG Zhi-yuan,LIU Hui-wen,WANG Qiang.A theoretical study of the mechanism of C-H bonding activation between Zr and CH4[J].Journal of Northwest Normal University Natural Science (Bimonthly),2010,46(3):75-79. |
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| Authors: | WANG Yong-cheng CUI Dan-dan GENG Zhi-yuan LIU Hui-wen WANG Qiang |
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| Institution: | WANG Yong-cheng,CUI Dan-dan,GENG Zhi-yuan,LIU Hui-wen,WANG Qiang(College of Chemistry , Chemical Engineering,Northwest Normal University,Lanzhou 730070,Gansu,China) |
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| Abstract: | The mechanism of the spin-forbidden reaction between Zr and CH4 on triplet and singlet potential energy surfaces(PESs) has been investigated at the CCSD/6-311++G(3df,3pd)//B3LYP/6-311++G(3df,3pd)levels.The minimum energy crossing points(MECPs)are obtained by the mathematical algorithm proposed of Harvey.The crossing points between the different potential energy surfaces and the possible spin inversion process are discussed by means of spin-orbit coupling(SOC) calculations.And further the possibility of the ... |
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| Keywords: | Zr actives CH4 density functional theory(DFT) minimum energy crossing point(MECP) spin-orbit coupling(SOC) |
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