ELECTRONIC STRUCTURE CALCULATIONS FOR METHYL NITRATE: THE $a^{3} A'$ STATE

$^{1}$ T. H, Dunning and P, J, Hay, Modern Theor. Chem. 2 H. F. Schaeffer, Ed. (in press).Author Institution: U.S. Army Ballistic Research Laboratory, Aberdeen Proving GroundWe report ab initio MO self-consistent field calculations for the ground state and first triplet excited state of methyl nitrate, $CH_{3}ONO_{2}$. The 3s2p basis set suggested by Dunning and $Hay^{1}$ has been augmented with pi-polarization functions and additional diffuse 2p$\pi$ functions on the first row atoms. A total of seventy-five basis functions are used in our most extensive calculations. Electronic energies of the two states are reported as functions of the alkoxy-nitro bond length. Implications of the calculated potential energy curves to possible decomposition mechanisms will be discussed