Premium
Study of pair correlation in three‐electron atoms
Author(s) -
Ho Fat D.,
Sanders Frank C.
Publication year - 1980
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/qua.560170404
Subject(s) - wave function , atomic orbital , electron , electronic correlation , perturbation theory (quantum mechanics) , quantum mechanics , electron pair , ground state , perturbation (astronomy) , physics , sequence (biology) , mathematics , atomic physics , chemistry , biochemistry
Pair correlation in the ground state of the Li isoelectronic sequence is studied through four approximate wave functions which incorporate inter‐ and intrashell pair correlation. Of these functions, two possess symmetry appropriate to a three‐electron system, while two do not. The functions are not variational functions in the usual sense. They are instead fixed linear combinations of products of orbitals and pair functions for the appropriate states of two‐electron atoms. They are considered here as zero‐order approximations to the exact wave functions, and the corresponding zero‐order Hamiltonians are obtained. The simplest of these functions is improved by the introduction of a screening parameter for the “outer” electron. This latter function is found to be a satisfactory compromise between accuracy and simplicity and is proposed for study via higher‐order perturbation theory.