The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron
文献类型：期刊论文
| 作者 | Dong, Lihua1,2; Wang, Jinhu3 |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2012-03-01 |
| 卷号 | 983页码:95-100 |
| 关键词 | Excess electron Barrier-free proton transfer (BFPT) Vertical detachment energy (VDE) Potential energy surfaces (PESs) |
| ISSN号 | 2210-271x |
| 中文摘要 | a dft method is employed to elucidate the degree of proton transfer (pt) for xh center dot center dot center dot nh3 (x = f, br. hs, and hcoo) heterodimers upon an excess electron attachment. only the anionic complex of (brh center dot center dot center dot nh3)(-) has an intermolecular barrier-free proton transfer (bfpt) with a larger vertical detachment energy (vde) of 16.60 kcal/mol. the anionic complexes without bfpt have only one (f-h center dot center dot center dot nh3- and hcoo-h center dot center dot center dot nh3-) or two minima (hs-h center dot center dot center dot nh3- and hs-nh4+) in the potential energy surfaces (pess). in the latter case, there is a transition state with an energy barrier of 1.76 kcal/mol. when solvent is considered as the environmental conditions, intermolecular pt occurs for anionic complexes of (h2o)(n)(fh center dot center dot center dot nh3)(-) and (h2o)(n)(hcooh center dot center dot center dot nh3)(-). the minimum number of water molecules is three for the former and two for the latter respectively. (c) 2012 elsevier b.v. all rights reserved. |
| 英文摘要 | a dft method is employed to elucidate the degree of proton transfer (pt) for xh center dot center dot center dot nh3 (x = f, br. hs, and hcoo) heterodimers upon an excess electron attachment. only the anionic complex of (brh center dot center dot center dot nh3)(-) has an intermolecular barrier-free proton transfer (bfpt) with a larger vertical detachment energy (vde) of 16.60 kcal/mol. the anionic complexes without bfpt have only one (f-h center dot center dot center dot nh3- and hcoo-h center dot center dot center dot nh3-) or two minima (hs-h center dot center dot center dot nh3- and hs-nh4+) in the potential energy surfaces (pess). in the latter case, there is a transition state with an energy barrier of 1.76 kcal/mol. when solvent is considered as the environmental conditions, intermolecular pt occurs for anionic complexes of (h2o)(n)(fh center dot center dot center dot nh3)(-) and (h2o)(n)(hcooh center dot center dot center dot nh3)(-). the minimum number of water molecules is three for the former and two for the latter respectively. (c) 2012 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | molecular-orbital methods ; dipole-bound anions ; gaussian-type basis ; hydrogen-chloride ; organic-molecules ; gas-phase ; ab-initio ; uracil ; complexes ; ammonium |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000301317800015 |
| 公开日期 | 2013-03-15 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/3716]  |
| 专题 | 西北高原生物研究所_中国科学院西北高原生物研究所 |
| 作者单位 | 1.Taishan Med Univ, Sch Chem Engn, Tai An 271000, Shandong, Peoples R China 2.Chinese Acad Sci, Key Lab Adaptat & Evolut Plateau Biota, NW Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China 3.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, Lihua,Wang, Jinhu. The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron[J]. computational and theoretical chemistry,2012,983:95-100. |
| APA | Dong, Lihua,&Wang, Jinhu.(2012).The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron.computational and theoretical chemistry,983,95-100. |
| MLA | Dong, Lihua,et al."The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron".computational and theoretical chemistry 983(2012):95-100. |
入库方式： OAI收割
来源：西北高原生物研究所
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