| 含能材料LLM-105及其类似物生成热和稳定性研究 |
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| 引用本文： | 吴瑞荣,霍冀川,段晓惠,王忠祥,舒远杰.含能材料LLM-105及其类似物生成热和稳定性研究[J].安徽大学学报(自然科学版),2007,32(2):63-66. |
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| 作者姓名： | 吴瑞荣 霍冀川 段晓惠 王忠祥 舒远杰 |
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| 作者单位： | 1. 西南科技大学,材料科学与工程学院,四川,绵阳,62101O;2. 绵阳职业技术学院,材料系,四川,绵阳,621010;3. 中国物理工程研究院,四川,绵阳,621010 |
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| 基金项目： | 西南科技大学自然科学类重点基金资助项目（053118） |
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| 摘 要： | 利用密度泛函理论(DFT)方法结合等键反应设计,在B3LYP/6-311G*水平上对LLM-105及其类似物的生成热进行了计算,并结合分子的电子结构讨论了目标物的相对稳定性.
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| 关 键 词： | 含能材料 生成热 DFT LLM-105 等键反应 |
| 文章编号： | 1000-2162（2007）02-0063-04 |
| 修稿时间： | 2006-11-24 |
Theoretical studies on heat of formation and stability for energetic materials of LLM-105 and its analogues |
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| WU Rui-Rong,HUO Ji-Chuan,DUAN Xiao-Hui,WANG Zhong-xiang,SHU Yuan-Jie.Theoretical studies on heat of formation and stability for energetic materials of LLM-105 and its analogues[J].Journal of Anhui University(Natural Sciences),2007,32(2):63-66. |
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| Authors: | WU Rui-Rong HUO Ji-Chuan DUAN Xiao-Hui WANG Zhong-xiang SHU Yuan-Jie |
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| Institution: | 1. School of Material Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China; 2. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621010, China; 3. Department of Material, Mianyang Vocational and Technology Colloge, Mianyang 621010, China |
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| Abstract: | The heat of formation for LLM-105 and its analogues was calculated accurately by using density functional theory(DFT) and means of designed isodesmic reaction at B3LYP/6-311G* level.Combined with the electronic structure of these molecular,the relative stability of object compounds was discussed. |
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| Keywords: | energetic material heat of formation DFT LLM-105 isodesmic reaction |
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