STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOⁿ⁺ WITH DENSITY FUNCTIONAL THEORY

The theoretical study of PuOⁿ⁺(n=1,2,3) using a density functional method shows that PuO⁺ (X⁶\Sigma^-) and PuO²⁺(X⁵\Sigma^-, ⁷\Sigma^-, ⁹\Sigma^-) ions are stable, and the PuO³⁺ (⁴\Sigma⁺, ⁶\Sigma⁺) ion is unstable. The analytic potential energy functions of X⁶\Sigma^- for PuO⁺ and X⁵\Sigma^-, ⁷\Sigma^-, ⁹\Sigma^- for PuO²⁺ have been derived, and their force constants and spectroscopic data have been calculated.