Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods
文献类型：期刊论文
| 作者 | Fang-Pei Zhang ; Xin-Lu Cheng ; Zi-Jiang Liu ; Lou QH(楼祺洪) ; Jun Zhou ; Zhi-Jiang Wang |
| 刊名 | j. hazard. mater.
 |
| 出版日期 | 2007 |
| 卷号 | 147页码:658 |
| 关键词 | Bond dissociation energies Correlation functional combinations |
| ISSN号 | 0304-3894 |
| 中文摘要 | we compare the effectiveness of six exchange/correlation functional combinations (becke/lee, yang and parr; becke-3/lee, yang and parr; becke/perdew-wang 91; becke-3/perdew-wang 91; becke/perdew 86; becke-3/perdew 86) for computing c-n, o-o and n-no2 dissociation energies and dipole moments of five compounds. the studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (rdx), dimethylnitramine, cyanogen, nitromethane and ozone. the becke-3/perdew 86 in conjunction with 6-31g |
| 收录类别 | EI |
| 语种 | 英语 |
| WOS记录号 | WOS:000249136200084 |
| 公开日期 | 2009-09-18 |
| 源URL | [http://ir.siom.ac.cn/handle/181231/2771]  |
| 专题 | 上海光学精密机械研究所_先进激光技术与应用系统实验室 |
| 推荐引用方式 GB/T 7714 | Fang-Pei Zhang,Xin-Lu Cheng,Zi-Jiang Liu,et al. Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods[J]. j. hazard. mater.,2007,147:658, 662. |
| APA | Fang-Pei Zhang,Xin-Lu Cheng,Zi-Jiang Liu,楼祺洪,Jun Zhou,&Zhi-Jiang Wang.(2007).Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods.j. hazard. mater.,147,658. |
| MLA | Fang-Pei Zhang,et al."Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods".j. hazard. mater. 147(2007):658. |
入库方式： OAI收割
来源：上海光学精密机械研究所
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