Premium
Relativistic many‐body perturbation theory using the discrete basis expansion method: Analysis of relativistic pair correlation energies of the Xe atom
Author(s) -
Ishikawa Yasuyuki
Publication year - 1992
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.560440812
Subject(s) - gaussian , physics , relativistic quantum chemistry , perturbation theory (quantum mechanics) , atom (system on chip) , many body theory , atomic physics , basis (linear algebra) , electronic correlation , perturbation (astronomy) , wave function , quantum mechanics , mathematics , molecule , geometry , computer science , embedded system
Relativistic pair correlation energies of Xe were computed by employing a partial‐wave expansion up to order L mex = 5. The Dirac‐Fock ( DF ), SCF , and many‐body perturbation calculations were performed by employing analytic basis sets of well‐tempered GAUSSIAN‐type functions. A detailed study of the pair correlation energies in Xe is done in order to analyze the nature of relativistic and correlation effects in this heavy‐atom system. © 1992 John Wiley & Sons, Inc.