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对一些叠氮化合物的叠氮自由基键离解能的计算
  • ISSN号：1001-8395
  • 期刊名称：四川师范大学学报(自然科学版)
  • 时间：0
  • 页码：1611-1614
  • 语言：中文
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]宜宾学院计算物理重点实验室,四川宜宾644007, [2]四川大学原子与分子物理研究所,四川成都610065
  • 相关基金：国家自然科学基金（10676025）资助项目
  • 相关项目：高温高压下炸药RDX和HMX初始反应动力学过程研究
作者： 邵菊香|程新路|杨向东|葛素红|
关键词： 键离解能, B3LYP, MP2, CBS, 叠氮化合物, Bond dissociation energy, B3LYP, MP2, CBS mode, Azido compound
中文摘要：

用4个高精度的完全基组CBS（CBS-Q，CBS-QB3，CBS-Lq和CBS-4M），B3LYP／6-311G^＊＊，B3LYP／6-311＋G^＊＊和MP2配合6-311G^＊＊与6-31＋G^＊＊等多个不同大小的基组的计算方法，对HN3、CH3N3、C25N3、NCN3、C2H3N3和NH2CH2N3中离解掉叠氮自由基（·N3）时的键离解能进行计算．将计算的键离解能与实验值进行比较，发现B3LYP和4种完全基组计算方法都不能为这些叠氮化合物计算出满意的键离解能，而MP2方法，尤其配合6-31＋G^＊＊基组时，能够计算出与实验值吻合得很好的R-N3键离解能．因此，当计算这些中小型叠氮化合物中离解掉叠氮基的键离解能时，用MP2／6-31＋G^＊＊是一种可靠的计算方法．

英文摘要：

Bond dissociation energies （BDEs） for removal of the azide group in HN3, CH3N3, C2H5N3, NCN3, C2H3N3 and NH2CH2N3 are calculated by the four different highly accurate complete basis sets （CBS-Q, CBS-QB3, CBS-Lq and CBS-4M） , B3LYP with 6-311G^＊＊ and 6-311 G^＊＊ basis sets, and MP2 with 6-311G^＊＊ and 6-311 ＋ G^＊＊ etc. By comparing the computed energies and experimental results, it is found that both B3LYP and all four complete basis set （CBS） methods are unable to predict the satisfactory results of bond dissociation energy, however, the bond dissociation energies computed at MP2 method are in better agreement with the experimental values for these azido compounds, especially with 6-31 ＋G^＊＊ basis set. Therefore, for small- and medium-slzed molecular system of azido compounds with removing azide groups, MP2/6-31 ＋ G^＊＊ method well be a reliable method to calculate the BDEs.

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高温高压下炸药RDX和HMX初始反应动力学过程研究
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期刊信息
  • 《四川师范大学学报：自然科学版》
  • 中国科技核心期刊
  • 主管单位:四川省教育厅
  • 主办单位:四川师范大学
  • 主编：王学平
  • 地址：成都市锦江区静安路5号
  • 邮编：610066
  • 邮箱：
  • 电话：028-84760704
  • 国际标准刊号：ISSN：1001-8395
  • 国内统一刊号：ISSN：51-1295/N
  • 邮发代号:
  • 获奖情况:
  • 2009年获“中国科技论文在线优秀期刊”二等奖,2010年获教育部科学技术司第三届“中国高校优秀科...,2010年“四川省科技期刊精品期刊”,2011年中国高校科技期刊研究会“十佳学报”,2011年“2011年度中国精品科技期刊”
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  • 被引量:7680