Published 1987
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Insights into the mechanisms on chemical reactions: reaction paths for chemical reactions
Description
We report reaction paths for two prototypical chemical reactions: Li + HF, an electron transfer reaction, and OH + H2, an abstraction reaction. In the first reaction we consider the connection between the energetic terms in the reaction path Hamiltonian and the electronic changes which occur upon reaction. In the second reaction we consider the treatment of vibrational effects in chemical reactions in the reaction path formalism. 30 refs., 9 figs
Availability note (English)
Available from NTIS, PC A03/MF A01; 1 as DE88003041.Files
19057739.pdf
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Additional details
Additional titles
- Augmented title (English)
- Li + HF; OH + H_2
Publishing Information
- Imprint Pagination
- 28 p.
- Report number
- CONF-8709113--3
Conference
- Title
- Faraday discussion on dynamics of elementary gas phase reactions.
- Dates
- 14-16 Sep 1987.
- Place
- Birmingham (UK).
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 19057739
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Resource subtype / Literary indicator
- Conference, Numerical Data
- Descriptors DEI
- ACTIVATION ENERGY; CHEMICAL REACTION KINETICS; CHEMICAL REACTION YIELD; CHEMICAL REACTIONS; ELECTRON TRANSFER; ELECTRONIC STRUCTURE; EQUATIONS; EXCITATION; EXPERIMENTAL DATA; HAMILTONIANS; HYDROFLUORIC ACID; HYDROGEN; HYDROXYL RADICALS; LITHIUM; MATHEMATICAL MODELS; VIBRATIONAL STATES
- Descriptors DEC
- ALKALI METALS; DATA; ELEMENTS; ENERGY; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; EXCITED STATES; FLUORINE COMPOUNDS; HALOGEN COMPOUNDS; HYDROGEN COMPOUNDS; INFORMATION; INORGANIC ACIDS; INORGANIC COMPOUNDS; KINETICS; MATHEMATICAL OPERATORS; METALS; NONMETALS; NUMERICAL DATA; QUANTUM OPERATORS; RADICALS; REACTION KINETICS
Optional Information
- Notes
- Portions of this document are illegible in microfiche products.