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环三硅烯及其相关分子的量子化学计算研究 被引量：1

The Calculational Studies of Quantum Chemistry on Cyclotrisilene and Related Molecules
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摘要 使用密度泛涵法 (B3P86,B3LYP)和MP2 法 ,在 6 31 1 + +G(d,p)和 6 31 1 + +G( 3df,2p)基组下 ,对环三硅烯、环三锗烯和相关分子进行了优化几何构型的量子化学计算 .计算结果表明 ,环三硅烯、二硅杂环三锗烯为平面分子 ,环三锗烯、二锗杂环三硅烯为反式弯曲几何构型 . Cyclotrisilene、cyclotrigermene and related molecules were calculated by several methods of quantum chemistry in Gaussian-98 programme.Optimized geometries were obtained at DFT(B3P86,B3LYP) and MP_2 levels using 6-311++G(d,p) and 6-311++G(3df,2p) basis sets.The results of calculation show that cyclotrisilene and disilagemirenes exhibt a planar configuration,cyclotrigermene and digermasilenes exhibit a trans-bent geometry.Isomerization energy of isomer on disilagermirenes and digermasilenes were also calculated,the stability of isomeres were carefully compared.
作者 张伏龙
机构地区 甘肃联合大学理工学院
出处 《甘肃联合大学学报（自然科学版）》 2005年第1期36-40,共5页 Journal of Gansu Lianhe University :Natural Sciences
基金 甘肃联合大学科研基金项目
关键词 量子化学计算 几何构型 分子 B3LYP 基组 总能量 量比 计算结果 平面 相对稳定性 quantum chemical calculation density functional theory(DFT) cyclotrisilene isomerization enery
分类号 O641 [理学—物理化学] G633 [文化科学—教育学]
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参考文献15

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二级参考文献1

共引文献5

同被引文献29

  • 1张伏龙,运婧.1,3-磷锗丙二烯及其相关分子的量子化学计算研究[J].甘肃联合大学学报（自然科学版）,2006,20(1):42-46. 被引量：5
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甘肃联合大学学报（自然科学版）
2005年 第1期

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