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CI Methods for the calculation of hyperfine structures, lifetimes, and molecular potential energy surfaces
Author(s) -
Beck D.,
Nicolaides C.,
Luken W.,
Sinanoǧlu O.
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.560060602
Subject(s) - hyperfine structure , wave function , atomic physics , charge (physics) , yield (engineering) , function (biology) , molecule , physics , effective nuclear charge , molecular physics , chemistry , electron , quantum mechanics , thermodynamics , evolutionary biology , biology
The “charge wave function,” which is the sum of the internal, and semi‐internal correlations of the Non‐Closed Shell Many‐Electron Theory (ncmet) of Sinanoǧlu and co‐workers, has been calculated by Sinanoǧlu and Öksüz and more recently by Schaefer and Harris for atomic systems, and for molecules by Das and Wahl, and recently by Schaefer. The results on optical transition probabilities, on hyperfine structures and on molecular pe curves are summarized and the extent of agreement with the initial result of the ncmet theory as given earlier by Sinanoǧlu that the “charge wave function”, a finite ci function, should yield these properties well, and the main features of pe curves, is examined.