Premium
Accurate nonrelativistic energies for 2 P o states of the Li isoelectronic series
Author(s) -
Barrois René,
Kleindienst Heinz,
Lüchow Arne
Publication year - 1997
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(1997)61:1<107::aid-qua13>3.0.co;2-b
Subject(s) - hamiltonian (control theory) , series (stratigraphy) , perturbation theory (quantum mechanics) , chemistry , operator (biology) , atomic physics , isotope , physics , quantum mechanics , mathematics , mathematical optimization , paleontology , biochemistry , repressor , gene , transcription factor , biology
With large Hylleraas‐configuration interaction (CI) basis sets highly accurate upper bounds for the lowest 2 P o states of the Li isoelectronic series up to Ne are given. The corresponding Hamiltonian H and the operator Σ i < j , ▿ i ▿ j are transformed into nonorthogonal coordinates expressed in interparticle and angular terms. The evaluation of the occurring integrals is reduced to the calculation of well‐known auxiliary integrals. Furthermore some expectation values and isotope energies are calculated. The isotope energies are obtained using perturbation theory in first‐order approximation. © 1997 John Wiley & Sons, Inc.