Dynamics of the reaction CH{sub 2}OH{sup +} {r_arrow}CHO{sup +} + H{sub 2}. Translational energy release from ab initio trajectory calculations
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.
- Authors:
-
- Univ. of Oslo, Blindern (Norway)
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 232214
- Resource Type:
- Journal Article
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 114; Journal Issue: 11; Other Information: PBD: 20 May 1992
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 40 CHEMISTRY; FORMALDEHYDE; DISSOCIATION; DYNAMICS; CHEMICAL REACTIONS; CATIONS; MATHEMATICAL MODELS; WAVE FUNCTIONS; EQUATIONS OF MOTION; ISOTOPE EFFECTS; POTENTIAL ENERGY
Citation Formats
Uggerud, E, and Helgaker, T. Dynamics of the reaction CH{sub 2}OH{sup +} {r_arrow}CHO{sup +} + H{sub 2}. Translational energy release from ab initio trajectory calculations. United States: N. p., 1992.
Web. doi:10.1021/ja00037a033.
Uggerud, E, & Helgaker, T. Dynamics of the reaction CH{sub 2}OH{sup +} {r_arrow}CHO{sup +} + H{sub 2}. Translational energy release from ab initio trajectory calculations. United States. https://doi.org/10.1021/ja00037a033
Uggerud, E, and Helgaker, T. 1992.
"Dynamics of the reaction CH{sub 2}OH{sup +} {r_arrow}CHO{sup +} + H{sub 2}. Translational energy release from ab initio trajectory calculations". United States. https://doi.org/10.1021/ja00037a033.
@article{osti_232214,
title = {Dynamics of the reaction CH{sub 2}OH{sup +} {r_arrow}CHO{sup +} + H{sub 2}. Translational energy release from ab initio trajectory calculations},
author = {Uggerud, E and Helgaker, T},
abstractNote = {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.},
doi = {10.1021/ja00037a033},
url = {https://www.osti.gov/biblio/232214},
journal = {Journal of the American Chemical Society},
number = 11,
volume = 114,
place = {United States},
year = {Wed May 20 00:00:00 EDT 1992},
month = {Wed May 20 00:00:00 EDT 1992}
}
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