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.