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Comparison of configuration‐interaction methods for F 2
Author(s) -
Harris Frank E.,
Michels H. H.
Publication year - 2009
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.560040711
Subject(s) - atomic orbital , open shell , basis set , valence (chemistry) , configuration interaction , slater type orbital , molecular orbital , sto ng basis sets , electron configuration , atomic physics , valence bond theory , linear combination of atomic orbitals , basis (linear algebra) , physics , hartree–fock method , molecular orbital theory , chemistry , molecular physics , quantum mechanics , geometry , molecule , mathematics , ion , excited state , electron
Configuration‐interaction calculations for F 2 have been carried out at several inter‐nuclear distances using a minimum Slater‐type atomic orbital basis set. Configurations were constructed in three ways: with approximate Hartree‐Fock molecular orbitals, with symmetry orbitals, and with atomic orbitals themselves. By comparing various calculations in the three schemes, we conclude that K ‐shell and π orbital excitations are not important within the chosen basis set, that minimal “valence‐configuration” calculations are far better than minimal Hartree‐Fock results, and that the main error in “valence‐configuration” studies of F 2 can probably be removed by a more extended expansion which includes the use of open‐shell configurations.