Studies on the structural properties of iodine-containing complexes: dft calculations for io-h2o and hoi-h2o systems
文献类型：期刊论文
| 作者 | Sun, Q; Li, Z; Zeng, XQ; Ge, MF; Wang, DX |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2005-06-10 |
| 卷号 | 724期号:1-3页码:155-161 |
| 关键词 | Dft method Hydrogen bond Weak interactions Io-h2o and hoi-h2o complexes |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2005.01.015 |
| 通讯作者 | Ge, mf() |
| 英文摘要 | The calculations of geometric structures, relative energies, vibrational frequencies, infrared intensities and binding energies of six io-h2o and three hoi-h2o complexes have been performed using the b3lyp, b3p86, b3pw91 methods at the 6-311 + +g(3df,3pd) basis set level. the corrections for zero-point energy (zpe) and basis set superposition error (bsse) of these complexes have also been considered in order to obtain accurate binding energies of these complexes. the analysis of the natural bond orbital (nbo) second-order interaction energies has also been used to illuminate the binding energies and the stability of these io-h2o and hoi-h2o complexes. (c) 2005 elsevier b.v. all rights reserved. |
| WOS关键词 | AB-INITIO ; CORRELATION-ENERGY ; PHOTOELECTRON-SPECTROSCOPY ; OZONE DEPLETION ; ELECTRON-GAS ; POTENTIALS ; DENSITY ; MOLECULES ; SPECTRA ; HOBR |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000230328200021 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377815 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, MF |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Chem Unstable & Stable Species, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Q,Li, Z,Zeng, XQ,et al. Studies on the structural properties of iodine-containing complexes: dft calculations for io-h2o and hoi-h2o systems[J]. Journal of molecular structure-theochem,2005,724(1-3):155-161. |
| APA | Sun, Q,Li, Z,Zeng, XQ,Ge, MF,&Wang, DX.(2005).Studies on the structural properties of iodine-containing complexes: dft calculations for io-h2o and hoi-h2o systems.Journal of molecular structure-theochem,724(1-3),155-161. |
| MLA | Sun, Q,et al."Studies on the structural properties of iodine-containing complexes: dft calculations for io-h2o and hoi-h2o systems".Journal of molecular structure-theochem 724.1-3(2005):155-161. |
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来源：中国科学院大学
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