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

Citation
T. Gao et al., ab initio calculation of the potential energy function and thermodynamic functions for ground state X-5 Sigma(-) of PuO, ACT PHY C E, 48(12), 1999, pp. 2222-2227
Citations number
15
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
ACTA PHYSICA SINICA
ISSN journal
1000-3290 → ACNP
Volume
48
Issue
12
Year of publication
1999
Pages
2222 - 2227
Database
ISI
SICI code
1000-3290(199912)48:12<2222:AICOTP>2.0.ZU;2-S
Abstract
The potential energy function for ground state X(5)Sigma(-) of the PuO mole cule was worked out by the quadratic configuration interaction of single an d double substitution method, based on the approximation of relativistic ef fective 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 ome ga(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, Delt a S-0, Delta G(0) and C-p of the PuO(g) in standard state are also calculat ed, 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 exper imental data.