Study of methanetriol decomposition mechanisms
Journal Article
·
· International Journal of Quantum Chemistry
- Prague Institute of Chemical Technology (Czech Republic)
Using ab initio HF/6-31G** and MP2/6-31G** calculations alternative reactions HC(OH){sub 3} {yields} HCO{sub 2}H + H{sub 2}O and HC(OH){sub 3} + H{sub 2}O {yields} HCO{sub 2}H + 2H{sub 2}O are investigated and the results are compared with relevant PM3, HF/3-21G, and HF/6-31G data. Reactant and product complexes as well as transition states are located on corresponding potential energy surfaces. 13 refs., 3 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 508594
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 2 Vol. 60; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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