高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (4): 648.

• 研究论文 • 上一篇    下一篇

铬-磷二元团簇(CrP4+,CrP8+)的量子化学研究

王素凡1,2, 封继康1, 孙家锺1, 高振2, 孔繁敖2   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
    2. 中国科学院化学研究所, 分子反应动力学国家重点实验室, 北京 100080
  • 收稿日期:2000-12-20 出版日期:2002-04-24 发布日期:2002-04-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事理论化学研究.E-mail:JiKangF@yahoo.com E-mail:JiKangF@yahoo.com
  • 基金资助:

    国家自然科学基金(批准号:29890210)资助.

Quantum Chemical Study of Transition Metal Chromium-PhosphorousBinary Clusters CrP4+ and CrP8+

WANG Su-Fan1,2, FENG Ji-Kang1, SUN Chia-Chung1, GAO Zhen2, KONG Fan-Ao2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2000-12-20 Online:2002-04-24 Published:2002-04-24

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摘要： 在相应的实验基础上,利用量子化学方法(DFT/B3LYP)对CrP4+和CrP8+的各种可能构型进行理论计算,预测了各团簇的稳定构型,所得结果能较好地说明有关团簇的光解实验结果。

关键词: 铬-磷二元团簇, 几何构型, 电子结构

Abstract: The possible geometrical structures and relative stability of transition metal chromium-phospho-rous clusters CrP4+ and CrP8+ are explored by means of density functional theory (DFT) quantum chemicalcalculations (B3LYP).The most stable geometrical structure of CrP4+ and CrP8+ are obtained.The conclu-sion may be used to explain the relative laser photodissociation experiment.

Key words: Chromium-phosphorous binary clusters, Geometry, Electronic structure

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