高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (11): 1838.

• 论文 • 上一篇    下一篇

B4C2、B2C4簇的从头算研究

葛茂发1, 黄旭日2, 封继康1, 杨成2, 孙家钟2   

  1. 1. 吉林大学化学系, 长春 130023;
    2. 吉林大学理论化学研究所, 长春
  • 收稿日期:1996-08-05 出版日期:1997-11-24 发布日期:1997-11-24
  • 通讯作者: 封继康
  • 作者简介:葛茂发, 男, 25岁, 博士研究生.
  • 基金资助:

    国家自然科学基金;吉林大学理论化学计算国家重点实验室资助;吉林大学超分子结构及谱学开放实验室资助

Ab Initio Study of B4C2, B2C4 Clusters

GE Mao-Fa1, HUANG Xu-Ri2, FENG Ji-Kang1, YANG Cheng2, SUN Chia-Chong2   

  1. 1. Department of Chemistry, Jilin University, Changchun 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1996-08-05 Online:1997-11-24 Published:1997-11-24

摘要: 用量子化学从头计算方法研究了B4C2、B2C4簇各种可能的几何构型,计算了相应的振动光谱.B4C2的稳定构型除直线、平面构型外还有三维构型;而B2C4的稳定构型均为直线、平面构型.因此,B4C2与B6接近,B2C4与C6接近.B-C和C-C多重键及强共轭效应是B4C2和B2C4簇稳定的重要因素.

关键词: B4C2簇, B2C4簇, 几何构型, 电子结构, 振动光谱

Abstract: Various possible geometric configurations of B.C,, B2C4 clusters were studied byusing quantum--chemical ah initio method, and their vibrational spectra were calculated.Thestable configurations of B2C4 are linear or planar; while those of B4C2 are linear, planar orthree-dimensional.Therefore, B.C, is similar to B6, B2C4 is similar to C6. It is an importanteffect of stability that B4C2 and B2C4 have B-Cand C-Cmultiple-bond, and a strongconjugated effect.

Key words: B4C2 cluster, B2C4 cluster, Geometric configuration, Electronic structure, Vibrational spectra

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