Knowledge Bank

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. $Huzinaga\prime s1$ Gaussian primitives have been contracted using Dunning’s $scheme2$. 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$\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}$A state.