Structure and potential energy function investigation on UH and UH2 molecules

Citation
Dl. Luo et al., Structure and potential energy function investigation on UH and UH2 molecules, ACT PHY C E, 50(10), 2001, pp. 1896-1901
Citations number
11
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
ACTA PHYSICA SINICA
ISSN journal
1000-3290 → ACNP
Volume
50
Issue
10
Year of publication
2001
Pages
1896 - 1901
Database
ISI
SICI code
1000-3290(200110)50:10<1896:SAPEFI>2.0.ZU;2-N
Abstract
Density functional (B3LYP) method with Relativistic Effective Core Potentia l (RECP) have been used to optimize the structures and to calculate the pot ential energy function both for the ground and excited states of UH and UH2 molecules. Results show that the ground state of UH and UH2 molecules are (XII)-I-4 and X(3)A(2), which belongs to C2v symmetry, and the disassociati on energies are 2.886 eV and 5.249ev respectively, and the spectral data of UH and UH2 have also been derived both for the ground and excited state. T he potential energy functions of UH and UH2 have been derived based on norm al equation fitting method and the many-body expansion theory. The informat ion is useful to mechanism analysis of the aging effect of the hydrogen sto rage material.