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Mass‐Spectrometric and GAUSSIAN2 Studies of the Diazene (HNNH) and Isodiazene (H 2 NN) Molecules and Their Radical Cations
Author(s) -
Goldberg Norman,
Holthausen Max C.,
Hrušák Jan,
Koch Wolfram,
Schwarz Helmut
Publication year - 1993
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19931261227
Subject(s) - chemistry , singlet state , molecule , ab initio , potential energy surface , gas phase , gaussian orbital , computational chemistry , ab initio quantum chemistry methods , mass spectrometry , radical ion , ion , atomic physics , organic chemistry , excited state , physics , chromatography
Collision experiments demonstrate that isodiazene (H 2 NN) and its radical cation are viable molecules in the gas phase. The mass‐spectrometric experiments are complemented by extensive ab‐initio MO calculations using the GAUSSIAN‐2 procedure in order to map out relevant parts of the potential energy surface of H 2 N 2 (singlet) and H 2 N 2 + · (doublet).