Photoelectron Spectroscopy (PES) and Theoretical Studies on Bromine Monochloride

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (4): 433-435. Previous Articles Next Articles

BrCl紫外光电子能谱实验及理论研究

乔志敏^1,2, 孙巧^1,2, 孙树涛^1,2, 王殿勋¹

1. 中国科学院化学研究所, 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:2003-05-07 修回日期:2003-10-16 发布日期:2014-01-26
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(Nos.29973051,20073052和20073042)资助项目.

Photoelectron Spectroscopy (PES) and Theoretical Studies on Bromine Monochloride

QIAO Zhi-Min^1,2, SUN-Qiao^1,2, SUN Shu-Tao^1,2, WANG Dian-Xun¹

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:2003-05-07 Revised:2003-10-16 Published:2014-01-26

Abstract

Bromine monochloride has been thought to play an important role in surface ozone depletion at polar sunrise recently. The photoelectron spectroscopy (PES) of BrCl is reported. Research shows that the first adiabatic and vertical ionization potential of bromine monochloride are 10.95 eV and 11 00 eV, respectively. The removal of an electron from the highest occupied orbital (HOMO) of bromine monochloride leads to obvious spin orbit coupling peaks which exhibit fine vibrational structure. The analysis of vibrational frequencies shows that the HOMO has a slightly antibonding character. Comparison of different calculations indicates that the Outer Valence Green's Function (OVGF) method gives extremely good results in the calculation of ionization potential, which is in excellent accordance with the experimental values, especially the first vertical ionization potential (10 988 eV).

Key words: photoelectron spectroscopy, bromine monochloride, ionization potential, outer valence green’s function(OVGF)

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QIAO Zhi-Min, SUN-Qiao, SUN Shu-Tao, WANG Dian-Xun. Photoelectron Spectroscopy (PES) and Theoretical Studies on Bromine Monochloride[J]. Acta Chimica Sinica, 2004, 62(4): 433-435.

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BrCl紫外光电子能谱实验及理论研究

Photoelectron Spectroscopy (PES) and Theoretical Studies on Bromine Monochloride

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