高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (8): 1273.

• 论文 • 上一篇    下一篇

P14原子簇的理论研究

冯健男, 黄旭日, 李泽生, 孙家锺, 张刚   

  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
  • 收稿日期:1995-12-22 出版日期:1996-08-24 发布日期:1996-08-24
  • 通讯作者: 冯健男,男,25岁,博士研究生.
  • 作者简介:冯健男,男,25岁,博士研究生.
  • 基金资助:

    国家自然科学基金;国家教育委员会博士点基金

Theoretical Studies on P14 Cluster

FENG Jian-Nan, HUANG Xu-Ri, LI Ze-Sheng, SUN Chia-Chung, ZHANG Gang   

  1. Institute of Theoretical Chemistry and National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1995-12-22 Online:1996-08-24 Published:1996-08-24

摘要: 以P2、P4(Td)、P8(C2v)及P10(C2v)为结构单元设计了P2+P4(Td)+P8(C2v)→P14(Cs)(A)、Ps(C2v+3P2→P14(C2v)(I)(B)、P10(C2v+2P2→P14(C2v)(Ⅱ)(C),利用从头算Gaussian-94程序,选择6-31G基组,对4种结构单元及P14原子簇的3种几何构型Cs、C2v(Ⅰ)、C2v(Ⅱ)进行全优化。相对能量的计算结果表明,P14(Cs)与P14(C2v)(Ⅰ)构型稳定。进一步设计(7/2)P4(Td)→P14(D)及7P2→P14(E),其相对能量表明,P14(Cs)构型是稳定的。磷与磷连结单键键长范围为0.2200.228nm,双键键长范围为0.2000.202nm,与实验结果大体相当。

关键词: P14原子簇, 结构单元, 几何构型

Abstract: P2+P4(Td)+P8(C2v)→P14(Cs)(A),P8(C2v)+3P2→P14(C2v)(Ⅰ)(B),P10(C2v)+2P2→P14(C2v)(Ⅱ)(C)are designed by acting P2,P4 (Td),P8(C2v)and P10(C2v)as the structural units, Using Gaussian-94 ab initio program, the four kinds of structural units and three configurations of P14 cluster[Cs,C2v(Ⅰ),C2v(Ⅱ)] are performed by full geometric optimization by choosing6-31Gbasis set.The calculated results of relative energy show that the configurations of P14(Cs) and P14(C2v)(Ⅰ)are stable,Furthermore, we design(7/2)P4(Td)→P14(D),7P2→P14(E), the relative energy shows that the structure of P14 (Cs)is stable, The results of the three structures of the P14 cluster show that the range of single bond lengths which link phosphorous atom is 0.220~0.228 nm,the range of double bond lengths is 0.200~0.202 nm, which are in accordance with the experimental values.

Key words: P14 cluster, Structural unit, Geometric configuration

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