| 大气中HCO~+与COH~+ 分子体系的分析势能函数 |
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| 引用本文： | 谢洪平,陈泽琴,蒋刚,朱正和.大气中HCO~+与COH~+ 分子体系的分析势能函数[J].原子与分子物理学报,2000,17(1):29-32. |
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| 作者姓名： | 谢洪平 陈泽琴 蒋刚 朱正和 |
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| 作者单位： | 1. 四川师范学院化学系,南充,637002
2. 四川大学原子分子物理研究所,成都,610065 |
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| 摘 要： | 在从头算的基础上,对HCO+和COH+的全势能表面用多体项展式方法进行优化,确定了分析势能函数,并且正确地再现了HCO+和COH+的结构与能量,预测了HCO+与COH+异构化的角形鞍点
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| 关 键 词： | 甲酰氧离子 势能函数 |
| 收稿时间： | 6/8/1999 12:00:00 AM |
The analytical potential energy function for HCO~+ and COH~+ in the atmosphere |
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| XIE Hong-ping,CHEN Ze-qin,JIANG Gang,ZHU Zeng-he.The analytical potential energy function for HCO~+ and COH~+ in the atmosphere[J].Journal of Atomic and Molecular Physics,2000,17(1):29-32. |
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| Authors: | XIE Hong-ping CHEN Ze-qin JIANG Gang ZHU Zeng-he |
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| Abstract: | This paper has optimized the whole potential surface for HCO+ and COH+ in the ground states with the many-body expansion method basing on the ab initio, and has derived the analytical potential energy function. Then the structures and energies for HCO+ and COH+ can correctly reappear on the potential surface, and the angular saddle for the isomerization reaction between HCO+ and COH+ has been predicted. |
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| Keywords: | formyl cation potential energy function |
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