A density functional study on iodine dioxide-water complexes
文献类型：期刊论文
| 作者 | Wang, Weigang; Ge, Maofa; Wang, Dianxun |
| 刊名 | Chemical physics
 |
| 出版日期 | 2006-09-29 |
| 卷号 | 328期号:1-3页码:165-172 |
| 关键词 | Oio Dft Hydrogen bond Nbo analysis |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2006.06.034 |
| 通讯作者 | Ge, maofa(gemaofa@iccas.ac.cn) |
| 英文摘要 | The calculations of geometric structures, relative energies, vibrational frequencies, infrared intensities and binding energies of oio-h2o and oio-2h(2)o clusters have been performed using three dft methods (b3lyp, b3p86 and b3pw91) at 6-311++g(3df,3pd) basis set level. there are two kinds of interactions between iodine dioxide and water, one is the hydrogen bonding between the oxygen atom on iodine dioxide and the hydrogen atom on water, another is van der waals interaction between i atom and the oxygen atom on h2o. the analysis of the natural bond orbital (nbo) second-order interaction energies has also been employed to illuminate the binding energies and the stability of these oio-nh(2)o (n = 1, 2) complexes. (c) 2006 elsevier b.v. all rights reserved. |
| WOS关键词 | MARINE BOUNDARY-LAYER ; CIRCULAR-DICHROISM SPECTRA ; CORRELATION-ENERGY ; AB-INITIO ; ELECTRON-DENSITY ; MATRIX-ISOLATION ; HARTREE-FOCK ; FORCE-FIELDS ; ABSORPTION ; OIO |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000241179500021 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2379577 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, Maofa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Grad Univ, Chinese Acad Sci, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Weigang,Ge, Maofa,Wang, Dianxun. A density functional study on iodine dioxide-water complexes[J]. Chemical physics,2006,328(1-3):165-172. |
| APA | Wang, Weigang,Ge, Maofa,&Wang, Dianxun.(2006).A density functional study on iodine dioxide-water complexes.Chemical physics,328(1-3),165-172. |
| MLA | Wang, Weigang,et al."A density functional study on iodine dioxide-water complexes".Chemical physics 328.1-3(2006):165-172. |
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。