Premium
Second‐order multiconfigurational Dirac–Fock calculations on boronlike ions
Author(s) -
Vilkas Marius Jonas,
Ishikawa Yasuyuki,
Koc Konrad
Publication year - 1998
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(1998)70:4/5<813::aid-qua28>3.0.co;2-0
Subject(s) - fock space , excited state , ion , dirac (video compression format) , field (mathematics) , atomic physics , chemistry , configuration interaction , order (exchange) , physics , quantum mechanics , mathematics , finance , pure mathematics , neutrino , economics
Second‐order multiconfigurational Dirac–Fock self‐consistant‐field calculations are reported for the ground and low‐lying excited states of boronlike ions, Ne +5 , P +10 , Ca +15 , Mn +20 , Zn +25 , and Mo +37 . Relativity alters an important class of strong configuration interaction, asymptotic CI, along the isoelectronic sequence, and multiconfigurational Dirac–Fock self‐consistent‐field calculations including n =2 and n =3 complexes are sufficient to accurately predict fine‐structure splittings for larger Z , while for small Z , it is necessary to accurately account for the remaining dynamical correlation. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 813–823, 1998