ELECTRONIC STRUCTURE CALCULATIONS FOR $CH_{3}OH$, $CH_{3}O$, $CH_{2}O$, and CHO

Author Institution:Fourth-order, many-body perturbation theory (MBPT) calculations, including all double-excitation diagrams and single-excitation diagrams at fourth-order, have been used to predict the electronic structure of methanol $CH_{3}OH$, methoxy radical, $CH_{3}O$, formaldehyde, $CH_{2}O$ and formyl radical, CHO. The results of these calculations, when coupled with vibrational frequency data, allow estimation of $\Delta H^{\circ}_{R}$ for the reactions: \begin{eqnarray*} &&CH_{3}OH \rightarrow CH_{3}O + H\\ &&CH_{3}O \rightarrow CH_{2}O + H\\ &&CH_{2}O \rightarrow CHO + H \end{eqnarray*} These estimates allow us to estimate heats of formation for methoxy and methanol