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On the feasibility of using ab initio calculations, both crystal orbital and molecular orbital, to predict XPS chemical shifts in fluorinated polyethylenes
Author(s) -
Duke Brian J.,
O'Leary Brian
Publication year - 1990
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.560382414
Subject(s) - molecular orbital , non bonding orbital , fluorine , crystal (programming language) , ab initio , chemistry , computational chemistry , basis set , thermodynamics , materials science , molecule , physics , organic chemistry , density functional theory , computer science , programming language
Abstract Full crystal orbital calculations on polymers and model molecular orbital calculations on substituted butanes and pentanes, have been carried out to determine the core electron binding energies in fluorinated polyethylenes. The validity of using model compounds and the choice of basis set are critically discussed. Comparable calculations are reported for fluorine substituted methanes and compared with the experimental results. It is concluded that calculations on model compounds, that are more economic than full crystal orbital calculations, can only reproduce the broad trends and cannot give results in agreement with full polymer results.