A theoretical study for the highly charged cations of C2H2 with and. without external electric fields

作者：Chang Hai Bo; Chen Bo Zhen^*; He Yu Jian

来源：Acta Chimica Sinica, 2008, 66(3): 308-314.

• acetylene cation
• density functional theory
• field-assisted dissociation
• Coulomb explosion

The hybrid density functional (U)B3LYP calculations with the 6-311 + + G(d,p) basis set were carried out for exploring the structures, stabilities, and H+-loss dissociation potential energy curves of the C2H2n+ (n=2, 3, and 4) ions without external fields and at different external electric field intensities. Without external electric fields, our calculations indicate that the C2H22+ and C2H23+ ions are stable, and the C2H24+ ion is unstable and spontaneously dissociates forming two carbon cations and two protons. The spontaneous dissociation of the C2H24+ ion was attributed to Coulomb explosion. At the external electric field intensity of 0.06 a.u., the C2H22+ ion becomes unstable and spontaneously dissociates to C2H++H+. But for C2H23+, the field intensity of 0.0075 a.u. will make it spontaneously dissociate to C2H2+ + H+. The spontaneous dissociations of C2H22+ and C2H23+ in the external electric field were attributed to the field-assisted dissociation.

• 出版日期2008-2-14
• 单位中国科学院