Open Accessab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO
Author(s) -
Tao Gao,
Hongyan Wang,
Yougen Yi,
Tan Mingliang,
Zhu Zheng-He,
S. C. Ying,
Xiaolin Wang,
Yongchun Fu
Publication year - 1999
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.48.2222
Subject(s) - ground state , ab initio , atom (system on chip) , thermodynamics , basis set , atomic physics , materials science , quadratic equation , molecule , state (computer science) , function (biology) , physics , chemistry , quantum mechanics , mathematics , geometry , algorithm , evolutionary biology , computer science , biology , embedded system
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,ΔS0ΔG0 and Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol96.16J/mol·K-147.55kJ/mol,and 31.5656J/mol·K,respectively. All these results are in good agreement with the experimental data.