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

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1977

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Ohio State University

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We report ab initio MO self-consistent field calculations for the ground state and first triplet excited state of methyl nitrate, CH3ONO2. The 3s2p basis set suggested by Dunning and Hay1 has been augmented with pi-polarization functions and additional diffuse 2pπ 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.

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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 Ground

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