Excited states via the AGP polarization propagator. I. Application to Li2
作者： E. Sangfelt , H. A. Kurtz , N. Elander , O. Goscinski
DOI: 10.1063/1.448138
关键词:
摘要: An approximation to the polarization propagator using an optimized antisymmetrized geminal power (AGP) wave function as a reference state is discussed. As application, potential energy curves and spectroscopic constants for some of low‐lying electronic states in Li2 are given. Transition moments radiative lifetimes experimentally observed B 1Πu–X 1Σ+g A 1Σ+u–X 1Σ+g transitions also presented. Excellent agreement with experiment theoretical calculations multiconfigurational self‐consistent field (MCSCF) type obtained. off
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