Knowledge Bank

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 $CH3OH$, methoxy radical, $CH3O$, formaldehyde, $CH2O$ and formyl radical, CHO. The results of these calculations, when coupled with vibrational frequency data, allow estimation of $\Delta HR\circ$ 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.