Polarization response of methane encapsulated in water cages
文献类型：期刊论文
| 作者 | Fan, Xiangyu1; Xu, Luzhi1; Liu, Liuxia2; Yang, Minghui3; Zeng, Qun4; Yang, Mingli4 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2013-06-01 |
| 卷号 | 1013页码:52-56 |
| 关键词 | Polarizability Methane hydrate Density functional theory calculation Shielding effect Charge transfer |
| 英文摘要 | The polarization effect of methane hydrates was investigated with first-principles calculations. The performances of various exchange-correlation functionals and basis sets used in the polarizability calculations for these non-bonded systems were carefully examined. M06-2X and CAM-B3LYP produce results similar with those at MP2 level. The total polarizability of methane hydrates is about the sum of those of methane and empty water cages. However, this does not mean a simple summation rule for the polarizability of methane hydrates. Further analysis reveals a reduced polarizability of encapsulated CH4 and an enhanced polarizability of water cage. (C) 2013 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] | HYDROGEN CLATHRATE HYDRATE ; GAUSSIAN-BASIS SETS ; GAS HYDRATE ; MOLECULAR-DYNAMICS ; AB-INITIO ; DISTRIBUTED POLARIZABILITIES ; DENSITY FUNCTIONALS ; ELECTRON-DENSITY ; CLUSTERS ; ENERGY |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000319102800008 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1021]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Southwest Petr Univ, Sch Petr Engn, State Key Lab Oil & Gas Reservoir Geol & Explorat, Chengdu 610500, Peoples R China 2.Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610068, Peoples R China 3.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 4.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fan, Xiangyu,Xu, Luzhi,Liu, Liuxia,et al. Polarization response of methane encapsulated in water cages[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1013:52-56. |
| APA | Fan, Xiangyu,Xu, Luzhi,Liu, Liuxia,Yang, Minghui,Zeng, Qun,&Yang, Mingli.(2013).Polarization response of methane encapsulated in water cages.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1013,52-56. |
| MLA | Fan, Xiangyu,et al."Polarization response of methane encapsulated in water cages".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1013(2013):52-56. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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