Structures and potential energy functions of Pu-3 molecule

Citation
Dq. Meng et al., Structures and potential energy functions of Pu-3 molecule, ACT PHY C E, 50(7), 2001, pp. 1268-1273
Citations number
12
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
ACTA PHYSICA SINICA
ISSN journal
1000-3290 → ACNP
Volume
50
Issue
7
Year of publication
2001
Pages
1268 - 1273
Database
ISI
SICI code
1000-3290(200107)50:7<1268:SAPEFO>2.0.ZU;2-I
Abstract
Density functional (B3LYP) method with relativistic effective core potentia l (RECP) has been used to optimize the structures of Pu-2 and Pu-3 molecule s. The results show that the ground states of Pu-2 and Pu-3 molecules are o f D-infinityh and D-3h symmetry, and of 13 and 19 fold, respectively. The s pectral constants of Pu-2, omega (e) = 52.3845 cm(-1) and omega (e)chi (e) = 0.0201 cm(-1), and the harmonic frequencies of Pu-3,nu (1) = 56.9007 cm(- 1), nu (2) = 57.1816 cm(-1) and nu (3) = 64.0785 cm(-1), have also been obt ained on the B3LYP/RECP level. The potential energy functions of Pu-2 and P u-3 have been derived, for the first time so far as we know, from normal eq uation fitting and the many-body expansion theory.