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Calculated and measured double-ionization energies of CH3Br, CH2Br2 and CHBr3 to singlet and triplet electronic states of their dications

✍ Scribed by Russell P. Grant; Stuart R. Andrews; David E. Parry; Frank M. Harris

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
138 KB
Volume
12
Category
Article
ISSN
0951-4198

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✦ Synopsis

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 Xa method. For CH 3 Br, each spectral peak could be identified with a calculated doubleionization 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.

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