Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO

GAO TAO WANG HONG-YAN YI YOU-GEN TAN MING-LIANG ZHU ZHENG-HE SUN YING WANG XIAO-LIN FU YI-BEI

ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO

GAO TAO, WANG HONG-YAN, YI YOU-GEN, TAN MING-LIANG, ZHU ZHENG-HE, SUN YING, WANG XIAO-LIN, FU YI-BEI
PDF
Get Citation
Metrics
  • Abstract views:  2665
  • PDF Downloads:  926
  • Cited By: 0
Publishing process
  • Received Date:  05 February 1999
  • Accepted Date:  16 March 1999
  • Published Online:  20 December 1999

ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO

  • 1. (1)四川大学原子分子物理研究所,成都 610065; (2)西南核物理与化学研究所,绵阳 621900

Abstract: The potential energy function for ground state X5Σ- of the PuO molecule was worked out by the quadratic configuration interaction of single and double substitution method, based on the approximation of relativistic effective core potential for Pu atom and all-electron 6-311G* basis set for O atom. The calculated results for Re,De,Be,αe,ωe and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In addition,the thermodynamic functions ΔH0,ΔS0,ΔG0 and Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol,96.16J/mol·K,-147.55kJ/mol,and 31.5656J/mol·K,respectively. All these results are in good agreement with the experimental data.

Catalog

    /

    返回文章
    返回