ab initio calculation of the potential energy function and thermodynamic functions for ground state X-5 Sigma(-) of PuO

作者：Gao, T^*; Wang, HY; Yi, YG; Tan, ML; Zhu, ZH; Sun, Y; Wang, XL; Fu, YB

来源：Acta Physica Sinica, 1999, 48(12): 2222-2227.

DOI：10.7498/aps.48.2222

• ABINITIO

The potential energy function for ground state X(5)Sigma(-) 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 R-e, D-e, B-e, alpha(e), omega(e) and omega(e)chi(e) are 0.183 nm, 7.3909 eV, 0.3365, 0.001642, 781.15, and 2.77 cm(-1), respectively. In addition, the thermodynamic functions Delta H-0, Delta S-0, Delta G(0) and C-p of the PuO(g) in standard state are also calculated, which are -118.88 kJ/mol, 96.16 J/mol.K, -147.55 kJ/mol, and 31.5656 J/mol.K, respectively. All these results are in good agreement with the experimental data.

• 出版日期1999-12
• 单位中国工程物理研究院核物理与化学研究所; 四川大学