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The electronic structure of ionised molecules—VIII: Ethylamine
Author(s) -
Krier C.,
Lorquet J. C.,
Berlingin A.
Publication year - 1974
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210080142
Subject(s) - wave function , cndo/2 , fragmentation (computing) , ethylamine , ion , computational chemistry , electronic structure , chemistry , molecule , ground state , atomic physics , molecular physics , physics , computer science , organic chemistry , operating system
Wavefunctions for the [C 2 H 5 NH 2 ] + ˙ ion in its electronic ground state have been calculated by two variants of the CNDO method. The potential energy surface, the reaction paths, the charge distribution and the overlap populations have been calculated as functions of the internuclear distances in order to elucidate the fragmentation mechanism. The results are compared with the description given by other methods in current use, namely the mechanistic approach and the Hirofa method. The reliability and limitations of the three methods are discussed.