A theoretical study for the highly charged cations of c2h2 with and. without external electric fields
文献类型：期刊论文
| 作者 | Chang, Hai-Bo; Chen, Bo-Zhen; He, Yu-Jian |
| 刊名 | Acta chimica sinica
 |
| 出版日期 | 2008-02-14 |
| 卷号 | 66期号:3页码:308-314 |
| 关键词 | Acetylene cation Density functional theory Field-assisted dissociation Coulomb explosion |
| ISSN号 | 0567-7351 |
| 通讯作者 | Chen, bo-zhen(bozhenchen@hotmail.com) |
| 英文摘要 | 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. |
| WOS关键词 | INTENSE LASER FIELDS ; COULOMB EXPLOSION ; ACETYLENE DICATION ; INDUCED IONIZATION ; ETHYNE DICATION ; AB-INITIO ; DISSOCIATION ; ENERGY ; BENZENE ; CLUSTERS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000253431700004 |
| 出版者 | SCIENCE PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2392450 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Chen, Bo-Zhen |
| 作者单位 | Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chang, Hai-Bo,Chen, Bo-Zhen,He, Yu-Jian. A theoretical study for the highly charged cations of c2h2 with and. without external electric fields[J]. Acta chimica sinica,2008,66(3):308-314. |
| APA | Chang, Hai-Bo,Chen, Bo-Zhen,&He, Yu-Jian.(2008).A theoretical study for the highly charged cations of c2h2 with and. without external electric fields.Acta chimica sinica,66(3),308-314. |
| MLA | Chang, Hai-Bo,et al."A theoretical study for the highly charged cations of c2h2 with and. without external electric fields".Acta chimica sinica 66.3(2008):308-314. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。