| 氨团簇(NH3)2的异构化研究 |
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| 引用本文： | 孙志青,刘存海,孙祥和.氨团簇(NH3)2的异构化研究[J].光谱实验室,2007,24(3):327-329. |
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| 作者姓名： | 孙志青 刘存海 孙祥和 |
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| 作者单位： | 曲阜师范大学物理工程学院,山东省曲阜市,273165 |
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| 摘 要： | 本文在密度泛函理论的基础上,利用B3LYP/6-31G(d)方法研究了(NH3)2的两种同分异构体2a和2b之间的异构化过程,结果表明由2a异构化到2b要跨过1.39kcal/mol的反应势垒,而从2b异构化到2a的反应势垒为0.606kcal/mol.
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| 关 键 词： | 氨团簇 异构化 反应势垒 |
| 文章编号： | 1004-8138(2007)03-0327-03 |
| 修稿时间： | 2007-01-04 |
Studying on Isomerization of (NH3)2 |
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| SUN Zhi-Qing,LIU Cun-Hai,KONG Xiang-He.Studying on Isomerization of (NH3)2[J].Chinese Journal of Spectroscopy Laboratory,2007,24(3):327-329. |
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| Authors: | SUN Zhi-Qing LIU Cun-Hai KONG Xiang-He |
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| Institution: | College of Physics and Engineering , Qu fu Normal University ,Qu fu ,Shandong 273165 , P. R. China |
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| Abstract: | Isomerization of the two isomers(2a and 2b)of(NH3)2 was studied,using density functional theory.The forward and back reaction activation energies are respectively 1.39kcal/mol and 0.606kcal/mol. |
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| Keywords: | Ammonia Cluster Isomerization Activation Energy |
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