Thumbnail
Access Restriction
Open

Author Uggerud, E. ♦ Helgaker, T.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ FORMALDEHYDE ♦ DISSOCIATION ♦ DYNAMICS ♦ CHEMICAL REACTIONS ♦ CATIONS ♦ MATHEMATICAL MODELS ♦ WAVE FUNCTIONS ♦ EQUATIONS OF MOTION ♦ ISOTOPE EFFECTS ♦ POTENTIAL ENERGY
Abstract The classical equations of motion have been solved for the title reaction on the route leading from transition state to separated products using ab initio potential energy functions (HF and CASSCF). The calculations reproduce the experimentally observed translation energy release for both wave functions. Isotope effects on the translational energy release are also in good agreement with experiment. The calculations reveal that the translational energy release is a complicated function of the motion along the whole reaction trajectory. The situation at the transition state is not sufficient for predicting the final energy distribution. 18 refs., 4 figs., 1 tab.
ISSN 00027863
Educational Use Research
Learning Resource Type Article
Publisher Date 1992-05-20
Publisher Place United States
Journal Journal of the American Chemical Society
Volume Number 114
Issue Number 11


Open content in new tab

   Open content in new tab