ELECTRONIC STRUCTURE CALCULATIONS FOR NITRO-SUBSTITUTED BENZENES
Creators:Adams, George F.
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Publisher:Ohio State University
Ab initio SCF calculations have been performed for nitrobenzene, m-dinitrobenzene and sym-trinitrobenzene. A minimal basis set (STO-3G) was used for the calculations. The details of the electronic population analyses for all three compounds will be discussed, as will the assignment of ionization potentials for nitrobenzene.
Author Institution: United States Army Ballistic Research Laboratories
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