高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (6): 930.

• 论文 • 上一篇    下一篇

原子簇P12(D3d)的理论研究

黄旭日, 冯健男, 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脸室, 长春 130023
  • 收稿日期:1995-07-27 出版日期:1996-06-24 发布日期:1996-06-24
  • 通讯作者: 黄旭日,男,33岁,博士,副教授.
  • 作者简介:黄旭日,男,33岁,博士,副教授.
  • 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 Investigation on P12(D3d) Cluster

HUANG Xu-Ri, FENG Jian-Nan, 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:1995-07-27 Online:1996-06-24 Published:1996-06-24

PDF (PC)

摘要： 利用Gaussian-92程序在6-31G*基组下优化P12(D3d)构型,研究了3P4(Td)→P12(D3d)的相对能量,计算结果为△E=EP12(D3d)-3EP4(Td)=-79.844kJ/mol,优化P12(D3d)获得的P-P键键长接近于实验测得的P-P单键键长,并进一步在该基组下计算了P12(D3d)原子簇的振动频率,得到的全部为正频率,表明原子簇P12的D3d构型是位能面上的稳定点。

关键词: P12原子簇, 自洽场, 相对能量

Abstract: The structure of P12(D3d) is optimized under 6-31G* basis set by using Gaussian 92 program,the relative energy of 3P4(Td)→P12(D3d),△E=EP12(D3d)-3EP4(Td)=-79.844kJ/mol, is investigated.The result calculated by Marco was △E=EP12(D3d)-3EP4(Td)=-32kJ/mol by using TUBOMOLEprogram SVPbasis set.Comparing with Marco's result,it is shown that the structure of P12(D3d) is more stable in thermochemistry,the optimized bond lengths between phosphorous atoms are closer to the experimental values,Furthermore,vibrational frequencies of the cluster of P12(D3d) are also calculated.The results indicate that the D3d structure of the cluster of P12 is a stable point on potential surface.

Key words: P12 cluster, Self-consistent-field, Relative energy

TrendMD: