摘要
In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3LYP/6-31++G(d,p)and B3PW91/6-31++G(d,p).Some physicochemical and quantum chemical properties of the helium-doped CL-20 (He@CL-20)are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20cage but no bond rupture occurred.Doped helium acquired some positive charge.
In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3 LYP/6-31++G(d,p)and B3 PW91/6-31++G(d,p).Some physicochemical and quantum chemical properties of the helium-doped CL-20(He@CL-20)are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20 cage but no bond rupture occurred.Doped helium acquired some positive charge.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2018年第5期434-440,共7页
Chinese Journal of Explosives & Propellants
