In:
Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 56, No. 10 ( 2007), p. 5723-
Abstract:
By using QCISD(T)/aug-cc-pvtz method, the equilibrium geometry of LiO2 molecule has been calculated. The possible electronic state and the reasonable dissociation limit of the ground state of LiO2 molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of LiO2(C2V,X2A2) molecule was derived by many-body expansion theory.
Type of Medium:
Online Resource
ISSN:
1000-3290
,
1000-3290
Language:
Unknown
Publisher:
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Publication Date:
2007