Premium
Fluorine peroxide (FOOF): A continuing problem for normally reliable theoretical methods
Author(s) -
Clabo D. Allen,
Schaefer Henry F.
Publication year - 1987
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.560310314
Subject(s) - molecule , basis (linear algebra) , contrast (vision) , computational chemistry , quantum chemical , peroxide , quantum chemistry , quality (philosophy) , fluorine , chemistry , theoretical physics , statistical physics , computer science , mathematics , physics , quantum mechanics , organic chemistry , artificial intelligence , geometry , supramolecular chemistry
Abstract The greatest single success of modern computational quantum chemistry has been its ability to correctly predict the geometrical structures of molecules. The FOOF molecule stands in contrast to the overwhelming mass of comparisons between theory and experiment. This research shows that configuration interaction (CI) methods including all single and double excitations (SD) fail to predict the correct FOOF structure, even when high‐quality basis sets are employed.