Show simple item record

dc.creatorAdams, George F.en_US
dc.creatorBent, G. D.en_US
dc.creatorPurvis, G. D.en_US
dc.creatorBartlett, R. J.en_US
dc.date.accessioned2006-06-15T14:10:09Z
dc.date.available2006-06-15T14:10:09Z
dc.date.issued1979en_US
dc.identifier1979-FB-04en_US
dc.identifier.urihttp://hdl.handle.net/1811/10760
dc.descriptionAuthor Institution:en_US
dc.description.abstractFourth-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.en_US
dc.format.extent60941 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleELECTRONIC STRUCTURE CALCULATIONS FOR $CH_{3}OH$, $CH_{3}O$, $CH_{2}O$, and CHOen_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record