AB INITIO LCAO-MO-SCF CALCULATIONS FOR METHYL NITRATE

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 Title: AB INITIO LCAO-MO-SCF CALCULATIONS FOR METHYL NITRATE Creators: Adams, George F. Issue Date: 1975 Publisher: Ohio State University Abstract: The results of ab initio self-consistent field molecular orbital calculations for methyl nitrate will be presented. Two different basis sets have been employed, an STO-3G minimal basis set and a (9s5p/4s2p)(4s/2s) basis set. $Huzinaga’s^{1}$ Gaussian primitives have been contracted using Dunning’s $scheme^{2}$. The calculations will be used to interpret X-ray photoelectron spectroscopic data for the $molecule,^{3}$ and predicted values of some molecular properties will be presented. Preliminary calculations on several excited electronic states will be discussed, with particular attention given to the 3$^{1}$A$^{\prime}$ state. Description: $^{1}$ S. Huzinaga, J. Chem, Phys. 42, 1293 (1965). $^{2}$ T. H. Dunning, JR., J. Chem. Phys. 53, 2823 (1970). $^{3}$ G. F. Adams, J. Sharma, and P. DiBona, Manuscript in preparation."" Author Institution: United States Army Ballistic Research Laboratories, Aberdeen Proving Ground URI: http://hdl.handle.net/1811/9240 Other Identifiers: 1975-FD-03