2003/01/24 by Zhuang Xiong, Z. Xiong, Xiong, Z. +2
Chemical Engineering · Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Atomic Physics (physics.atom-ph) #Catalysis and Oxidation Reactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #physics.atom-ph #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.physics/0301062
9 pages, 1 figure
arxiv created 2003/01/24 · openalex publication_date 2003/01/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent field, to atomic configuration interaction calculations. By analyzing the general Eckart theorem we use their simple interpretation, via a thorough investigation in orbital space, to estimate, for the first time (the exact value being, or considered, unknown), an ab-initio energy uncertainty, i.e. proximity to the exact energy, for several excited atomic states known to have the danger to suffer from variational collapse.