Published November 1987
| Version v1
Journal article
Theoretical method of researching ion-molecule reactions in solution
Description
A method has been devised for researching the mechanisms of ion-molecule reactions in aqueous solutions, which involves deriving an approximate reaction path by means of a model Hamiltonian, in which the medium is described by a set of point Langevin dipoles. At the stationary points on the PES derived in that way, the solvation may be simulated by means of a more accurate scheme for the medium, namely by direct optimization of the potential energy for the solvate shell. The method has been tested on the reaction CO2+OH- reversible HCO3-. The model Hamiltonian has been constructed by MINDO/3. Good agreement with experiment is obtained
Additional details
Publishing Information
- Journal Title
- Theor. Exp. Chem. (Engl. Transl.)
- Journal Volume
- 23
- Journal Issue
- 3
- Series
- Theor. Exp. Chem. (Engl. Transl.).
- Journal Page Range
- 261-267
- ISSN
- 0040-5760
- CODEN
- TEXCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 19079923
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Resource subtype / Literary indicator
- Translation
- Descriptors DEI
- ANIONS; ATOMIC MODELS; CARBON DIOXIDE; CHEMICAL REACTIONS; COMPUTERIZED SIMULATION; DIPOLES; ELECTRONIC STRUCTURE; FORMATION HEAT; HAMILTONIANS; HYDROLYSIS; HYDROXIDES; LANGEVIN EQUATION; M CODES; MOLECULAR MODELS; MOLECULAR STRUCTURE; MOLECULES; POTENTIAL ENERGY; QUANTUM MECHANICS; SOLVATION
- Descriptors DEC
- CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; CHARGED PARTICLES; COMPUTER CODES; DECOMPOSITION; ENERGY; ENTHALPY; EQUATIONS; HYDROGEN COMPOUNDS; IONS; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; MECHANICS; MULTIPOLES; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; QUANTUM OPERATORS; REACTION HEAT; SIMULATION; SOLVOLYSIS; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- Translated from Teor. Eksp. Khim.; 23: No. 3, 281-288(May-Jun 1987).