ELECTRONIC STRUCTURE CALCULATIONS FOR N-NITROD IMETHYLAMINE AND N-NITROSOD IMETHYLAMINE

$^{1}$G. F. Adams, P. M. Plaksin, and J. S. Sharma, 28th Annual Symposium on Molecular Structure and Spectroscopy, Columbus, Ohio (1973).Author Institution: Effects Analysis Branch, Applied Mahematics Laboratory, United States Army Ballistic Research LaboratoriesSemiempirical and ab initio molecular orbital studios of N-nitrodimethylamine and N-nitrosodimethylamine have been performed. The semiempirical methods employed include INDO and CNDO/S. Ad initio calculations were performed using the POLYATOM codes. Results of the CNDO/S calculations for both molecules and for selected core ion states of the two molecules will be compared with electronic spectra and shake-up spectra respectively. The results of the ab initio calculations will be discussed in terms of previous results presented at this $symposium.^{1}