PES and Theoretical Studies on the Ionization Potentials of Iodine Trichloride

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (14): 1353-1356. Previous Articles Next Articles

ICl₃电离能的实验和理论研究

乔志敏^1,2, 曾艳丽^1,2, 孙树涛^1,2, 孙巧^1,2, 王殿勋²

1. 中国科学院化学研究所, 分子动态与稳态结构国家重点实验室, 北京, 100080;
2. 中国科学院研究生院, 北京, 100039

投稿日期:2003-11-13 修回日期:2004-03-20 发布日期:2014-02-17
通讯作者: 王殿勋,E-mail:wangdx@infoc3.icas.ac.cn E-mail:wangdx@infoc3.icas.ac.cn
基金资助:
国家自然科学基金(No.20073052)资助项目.

PES and Theoretical Studies on the Ionization Potentials of Iodine Trichloride

QIAO Zhi-Min^1,2, ZENG Yan-Li^1,2, SUN Shu-Tao^1,2, SUN Qiao^1,2, WANG Dian-Xun²

1. State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080;
2. Graduate School of Chinese Academy of Sciences, Beijing 100039

Received:2003-11-13 Revised:2004-03-20 Published:2014-02-17

Abstract

By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied.The PES experiments showed that the spectroscopy of ICl 3 was made up of the spectra of iodine chloride and chlorine.The structure of the transition state was examined using the B3LYP method with 6-311++G(df) basis set.The energy change for the dissociation reaction was estimated to be a little endothermic, and the activation energy for the process was 168.4 kJ/mol.The vertical ionization potentials of iodine trichloride was estimated using HF and the outer valence Green's function methods with 6-311++G(df) basis set.The OVGF method predicted that the first vertical ionization potential for iodine trichloride was 10.732 eV.

Key words: iodine trichloride, photoelectron spectroscopy(PES), ionization potential, OVGF

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QIAO Zhi-Min, ZENG Yan-Li, SUN Shu-Tao, SUN Qiao, WANG Dian-Xun. PES and Theoretical Studies on the Ionization Potentials of Iodine Trichloride [J]. Acta Chimica Sinica, 2004, 62(14): 1353-1356.

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ICl₃电离能的实验和理论研究

PES and Theoretical Studies on the Ionization Potentials of Iodine Trichloride

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ICl3电离能的实验和理论研究

PES and Theoretical Studies on the Ionization Potentials of Iodine Trichloride

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ICl₃电离能的实验和理论研究