氯代甲烷对真空电子捕获能力研究  

Ionospheric Electron Capture Capacity of Cholromethanes:A Simulation and Experimental Study

作　　者：白云[1] 史红星[1] 赵静[1] 张远鹏 孙超 Bai Yun;Shi Hongxing;Zhao Jing;Zhang Yuanpeng;Sun Chao(Institute of Chemical Defense,Beijing 102205,China)

机构地区：[1]防化研究院,北京102205

出　　处：《真空科学与技术学报》2018年第8期689-694,共6页Chinese Journal of Vacuum Science and Technology

基　　金：国家高技术研究发展计划资助项目(2012AA7122019)

摘　　要：设计了化学物质对真空电子吸收效果评价的密度泛函理论(DFT)评价法和气相色谱-电子捕获检测器(GC-ECD)评价法,并利用两种方法对CCl_2H_2、CCl3H和CCl_4三种氯代甲烷的电子吸收效果进行了评价,并对两种方法的结果进行了对比分析。DFT评价法表明,从结构上三种氯代甲烷均表现出明显的电子吸收潜力,且CCl_2H_2、CCl_3H和CCl_4得电子潜力依次增强;GC-ECD评价法表明,CCl_2H_2、CCl_3H和CCl_4在ECD检测器上均具有较好的响应,且CCl_4响应最强,CCl_2H_2最弱。综合考虑DFT评价结果和GC-ECD评价结果,三种氯代甲烷均具有优越的电子捕获能力,且CCl_4捕获电子能力最强,CCl_3H次之,CCl_2H_2最弱;同时也说明,氯代甲烷可以作为电离层扰动物质的备选物质。The electron capture capacity of the cholromethanes,including but not limited to CCl2H2,CH3Cl and CCl4,was mathematically modeled,numerically simulated in density functional theory（ DFT） with Gaussian-09 software and experimentally evaluated with gas chromatograph electron capture detector（ GC-ECD）. The simulated and measured results were found to be in good agreement. To be specific,the strong electron absorption capacity of the three types of cholromethane could be listed in an ascending order： CCl2H2 CCl3H CCl4,that is,CCl2H2 and CCl4 have the weakest and the strongest electron capture capacities,respectively,in the ionosphere among the three chemicals. We suggest that chloromethanes may be a promising material for ionospheric disturbance.

关 键 词：电子捕获能力 电子亲和能 电子捕获检测器 氯代甲烷 电离层扰动物质 

分 类 号：P354[天文地球—空间物理学]