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A potential energy surface for the ground state of formaldehyde, H2CO(1A1)

Carter, S., Mills, I. and Murrell, J. N. (1980) A potential energy surface for the ground state of formaldehyde, H2CO(1A1). Journal of Molecular Physics, 39 (2). pp. 455-469. ISSN 0026-8976

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To link to this article DOI: 10.1080/00268978000100371

Abstract/Summary

A model potential energy function for the ground state of H2CO has been derived which covers the whole space of the six internal coordinates. This potential reproduces the experimental energy, geometry and quadratic force field of formaldehyde, and dissociates correctly to all possible atom, diatom and triatom fragments. Thus there are good reasons for believing it to be close to the true potential energy surface except in regions where both hydrogen atoms are close to the oxygen. It leads to the prediction that there should be a metastable singlet hydroxycarbene HCOH which has a planar trans structure and an energy of 2•31 eV above that of equilibrium formaldehyde. The reaction path for dissociation into H2 + CO is predicted to pass through a low symmetry transition state with an activation energy of 4•8 eV. Both of these predictions are in good agreement with recently published ab initio calculations.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7454
Publisher:Taylor and Francis

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