中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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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