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TATB的亚稳结构的理论计算 被引量：1

The meta-stable structure of TATB
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摘要 采用密度泛函理论B3LYP方法,在6-311g**水平上对TATB的结构进行优化,得到了TATB的稳定几何结构和分子内部质子迁移后形成的亚稳结构,计算了这两个结构的电子能量。对计算结果进行了讨论。 The geometry of TATB molecular system is optimized using density functional （DFT/B3LYP）methods at the level of basic set 6 - 311g＊＊. The stable geometry and the meta-stable geometry formed by the transfer of proton for TATB are found. The electronic energies for the two geometries are calculated. The calculation results are discussed.
作者 陈波 黄整 高国强
机构地区 中国工程物理研究院核物理与化学研究所 西南交通大学理学院
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2005年第3期582-584,共3页 Journal of Atomic and Molecular Physics
基金 中国工程物理研究院科学技术预先研究基金(批准号:20020208)资助项目
关键词 TATB 亚稳结构 从头计算 TATB Meta-stable geometry ab initio
分类号 O561 [理学—原子与分子物理]
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参考文献5

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二级参考文献1

共引文献7

同被引文献14

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原子与分子物理学报
2005年 第3期

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