Excited states via the AGP polarization propagator. I. Application to Li2
- 1 November 1984
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (9) , 3976-3986
- https://doi.org/10.1063/1.448138
Abstract
An approximation to the polarization propagator using an optimized antisymmetrized geminal power (AGP) wave function as a reference state is discussed. As an application, potential energy curves and spectroscopic constants for some of the low‐lying electronic states in Li2 are given. Transition moments and radiative lifetimes for the experimentally observed B 1Πu–X 1Σ+g and A 1Σ+u–X 1Σ+g transitions are also presented. Excellent agreement with experiment and theoretical calculations of multiconfigurational self‐consistent field (MCSCF) type is obtained. offKeywords
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