Premium
Bound states in screened and bare Coulomb potentials: A nonorthogonal CI‐based route to effective Hamiltonians for two‐electron systems
Author(s) -
Chaudhury Pinaki,
Bhattacharyya S. P.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:2<153::aid-qua12>3.0.co;2-8
Subject(s) - polarizability , coulomb , electron , bound state , dipole , atomic physics , hamiltonian (control theory) , configuration interaction , physics , ground state , atom (system on chip) , quantum mechanics , chemistry , excited state , mathematics , molecule , mathematical optimization , computer science , embedded system
One‐ and two‐electron bound states in screened and bare Coulomb potentials are calculated by adopting a discretized multiconfiguration generator coordinate (GC) method which leads to an iterative nonorthogonal configuration interaction procedure with the optimization of GCs. The GCs are optimized either by the method of simulated annealing or by a genetic algorithm. Critical scanning lengths for which bound states disappear in one‐electron atoms are computed. A noninteracting model Hamiltonian for a two‐electron atom based on the idea of screened Coulomb interaction is proposed and used for calculating electric dipole polarizability and establishing the threshold value of z for the appearance of autoionizing ground state of two‐electron systems. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 153–161, 1999