Premium
Calculated and measured double‐ionization energies of CH 3 Br, CH 2 Br 2 and CHBr 3 to singlet and triplet electronic states of their dications
Author(s) -
Grant Russell P.,
Andrews Stuart R.,
Parry David E.,
Harris Frank M.
Publication year - 1998
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(19980415)12:7<382::aid-rcm169>3.0.co;2-4
Subject(s) - chemistry , singlet state , ionization energy , ionization , spectral line , atomic physics , spectroscopy , ion , excited state , physics , organic chemistry , quantum mechanics , astronomy
Double‐ionization energies of CH 3 Br, CH 2 Br 2 and CHBr 3 to singlet and triplet electronic states of their dications were calculated and measured. Double‐charge‐transfer spectroscopy was employed in the experimental part of the study; the computational work was carried out using a semi‐empirical form of the multiple‐scattering Xα method. For CH 3 Br, each spectral peak could be identified with a calculated double‐ionization energy thus giving a clear insight into the electronic transitions which give rise to the spectra. The predicted densities of states for CH 2 Br 2 2+ and CHBr 3 2+ were, however, much higher than that for CH 3 Br 2+ , so that groupings of states had to be established to correlate with the information obtained from some peaks of the spectra. © 1998 John Wiley & Sons, Ltd.