Potential energy functions for the ground state X-3 Sigma(-) and state 1 Sigma(+) of UO

Citation
Hy. Wang et al., Potential energy functions for the ground state X-3 Sigma(-) and state 1 Sigma(+) of UO, MOLEC PHYS, 98(13), 2000, pp. 875-878
Citations number
18
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
0026-8976 → ACNP
Volume
98
Issue
13
Year of publication
2000
Pages
875 - 878
Database
ISI
SICI code
0026-8976(20000710)98:13<875:PEFFTG>2.0.ZU;2-X
Abstract
Based on group theory and atomic and molecular reactive statics (AMRS), the ground state X(3)Sigma(-) and excited state (1)Sigma(+) of UO and their re asonable dissociation limits are derived successfully. Using the MP2 method with the relativistic effective core potential and Valence electron basis set (5s4p3d4f)/[3s3p2d2f] for the U atom and basis set 6-311G* for the O at om. the present work has calculated the potential energy curves for the gro und state X(3)Sigma(-) and excited state (1)Sigma(+) of UO. The equilibrium distance and dissociation energy are 0.1833 nm and 6.9241 eV for the X(3)S igma(-) state, and 0.1825 nm and 8.5756 eV for the (1)Sigma(+) state. Spect roscopic data are derived for the first time.