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RDX冲击热解形成富氮团簇结构的稳定性分析
  • ISSN号：0490-6756
  • 期刊名称：《四川大学学报：自然科学版》
  • 时间：0
  • 分类：O562[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]四川大学原子与分子物理研究所,成都610065, [2]内江师范学院物理与电子信息工程学院,内江641112, [3]凯里学院理学院,凯里556011
  • 相关基金：国家自然科学基金和中国_T程物理研究院联合基金（10676025）;四川省科技厅青年基金（09ZQ026～049）
作者： 周丽萍[1,2], 陈芳[1], 陈广萍[1,3], 程新路[1]
关键词： RDX, 团簇, B3LYP, 结构优化, 振动频率, RDX,cluster , B3LYP, optimized geometric structure, vibrational frequency
中文摘要：

环三甲基三硝胺（RDX）在高温和冲击作用下（相对撞击速度u=4km／s），热分解形成较多富氮团簇．利用密度泛函（DFT）B3LYP方法和6—31G“基组，对这些团簇的构型进行了结构全优化和振动频率分析，结果表明爆炸中间产物CHN。O、C8HN9O和C6H3N6有稳定结构．

英文摘要：

Analysis the Nitrogen-Rich clusters decomposition and polymerized by RDX under the high temperature and the relative impact velocity at four kilometers per second. The optimized geometric structures and vibrational frequencies were calculated by using Density Functional （DFT） B3LYP method at 6-31G^＊＊ level. Results indicate that the optimized geometric structures are stable on the potential energy surface.

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期刊信息
  • 《四川大学学报：自然科学版》
  • 中国科技核心期刊
  • 主管单位:国家教育部
  • 主办单位:四川大学
  • 主编：刘应明
  • 地址：成都九眼桥望江路29号
  • 邮编：610064
  • 邮箱：
  • 电话：028-85410393 85412393
  • 国际标准刊号：ISSN：0490-6756
  • 国内统一刊号：ISSN：51-1595/N
  • 邮发代号:62-127
  • 获奖情况:
  • 国家“双效”期刊,四川省十佳科技期刊,教育部全国高校优秀学报二等奖（1995，1999）,四川省科技优秀期刊一等奖（1996，2000）
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  • 被引量:10542