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Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account
Author(s) -
Mayer I.,
Gömöry Á.
Publication year - 1993
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.560480854
Subject(s) - fragmentation (computing) , mndo , chemistry , mass spectrum , primary (astronomy) , ionization , bond energy , mass spectrometry , molecule , computational chemistry , decomposition , organic molecules , atomic physics , physics , organic chemistry , chromatography , ion , quantum mechanics , computer science , operating system
Energy partitioning (decomposition of the total energy into one‐ and two‐center contributions) performed at the MNDO level of theory has been applied to interpret the first steps of mass spectrometric fragmentation processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules. © 1993 John Wiley & Sons, Inc.