Ab initio energy-adjusted pseudopotentials for elements of groups 13–17

Abstract

Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.

Keywords

Ab initioAtomic physicsExcitationValence (chemistry)Ionization energyIonizationAb initio quantum chemistry methodsChemistryPseudopotentialPhysicsIonQuantum mechanicsMolecule

Affiliated Institutions

University of Stuttgart DE

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Publication Info

Year: 1993
Type: article
Volume: 80
Issue: 6
Pages: 1431-1441
Citations: 2801
Access: Closed

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APA Style

                            
                                
                                    Andreas Bergner, 
                                
                                    Michael Dolg, 
                                
                                    W. Küchle
                                
                                et al.
                            
                            (1993). 
                            <i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17. 
                            Molecular Physics
                            , 80
                            (6)
                            , 1431-1441.
                            https://doi.org/10.1080/00268979300103121
                        

Identifiers

DOI: 10.1080/00268979300103121

<i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17