飞秒激光场中1,2-二溴-1,1-二氯乙烷分子解离电离和解离双电离的理论研究

Theoretical Study of 1,2-dibromo-1,1-dichloroethane Molecules Dissociation Ionization and Dissociation of Double Ionization in Femtosecond Laser Field

文章首先使用基于密度泛函理论的B3LYP方法,在6-31+G(d,p)水平上对1,2-二溴-1,1-二氯乙烷分子进行了结构特性研究,而后用从头算中的CIS方法研究了C2H2Br2Cl2+1和C2H2Br2Cl2+2的低激发态.研究结果表明,C2H2Br2Cl2+1在激发态解离的碎片为CBrCl2+1和CH2Br+1,C2H2Br2Cl2+2在激发态解离的碎片为C2H2BrCl2+1和Br+1.

The article is the first to use based on the density functional theory B3LYP method,1,2-dibromo-1,1dichloroethane molecule structure characteristics of the 6-31 ＋ G（d,p） level,Then use the CIS method with ab initio calculation study on the the low excitation state of C2H2Br2Cl2 ＋ 1 and C2H2Br2Cl2 ＋ 2.The results show that excited state dissociation fragments of C2H2Br2Cl2 ＋ 1 is CBrCl2 ＋ 1 and CH2Br＋ 1.C2H2Br2Cl2 ＋ 2 In the excited state dissociation fragments is C2H2BrCl2 ＋ 1 and Br＋ 1.