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Theoretical study of isoelectronic systems: Diazomethane, ketene and allene
Author(s) -
André J.M.,
André M. Cl.,
Leroy G.,
Weiler J.
Publication year - 1969
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.560030620
Subject(s) - allene , ketene , diazomethane , chemistry , computational chemistry , atomic orbital , gaussian , medicinal chemistry , electron , organic chemistry , physics , quantum mechanics , catalysis
All‐electron SCF – LCAO – MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.