A relativistic density functional study of gaseous uranium tetrahalides
文献类型：期刊论文
| 作者 | Zhang, Yunguang1; Li, Yude1; Hao, Ce2,3 |
| 刊名 | Molecular physics
 |
| 出版日期 | 2008 |
| 卷号 | 106期号:15页码:1907-1912 |
| 关键词 | Uranium tetrahalide Molecular structures Vibrational frequencies Bde |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268970802363631 |
| 通讯作者 | Li, yude(liyude15@yahoo.cn) |
| 英文摘要 | The molecular structures and vibrational frequencies of gaseous ux4 (x = f, cl, br and i) molecules have been investigated using generalized gradient approximation (gga) functions (bp, blyp, pbe and rpbe) with triplezeta polarized (tzp) basis set. scalar relativistic effects are introduced via the zeroth-order regular approximation (zora) approach to the dirac equation in the present study. of the methods examined here the rpbe has the best performance in terms of the errors compared with experiment and reference for the vibrational frequencies. the bond dissociation energies (bde) for u-x bonds in the ux4 were obtained using the rpbe method, and are in good agreement with experimental values. in addition, satisfactory calculated entropies of ux4 have also been obtained at temperatures ranging from 600 to 1200k in 50 steps using the same method. |
| WOS关键词 | TRANSITION-STATE METHOD ; GAS ELECTRON-DIFFRACTION ; ACTINIDE TETRAHALIDES ; MOLECULAR-STRUCTURE ; HYDROGEN-BOND ; UF4 ; COMPLEXES ; APPROXIMATION ; SPECTROSCOPY ; ENERGIES |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000260831600008 |
| 出版者 | TAYLOR & FRANCIS LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374103 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Li, Yude |
| 作者单位 | 1.Sichuan Univ, Sch Elect & Informat Engn, Chengdu 610065, Sichuan, Peoples R China 2.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 3.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Yunguang,Li, Yude,Hao, Ce. A relativistic density functional study of gaseous uranium tetrahalides[J]. Molecular physics,2008,106(15):1907-1912. |
| APA | Zhang, Yunguang,Li, Yude,&Hao, Ce.(2008).A relativistic density functional study of gaseous uranium tetrahalides.Molecular physics,106(15),1907-1912. |
| MLA | Zhang, Yunguang,et al."A relativistic density functional study of gaseous uranium tetrahalides".Molecular physics 106.15(2008):1907-1912. |
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