Interaction of CO sub 2 and water investigated by a combination of ab initio and SOLDRI-MM2 techniques
Journal Article
·
· Journal of Physical Chemistry; (USA)
- Univ. of Delaware, Newark (USA)
The interaction of CO{sub 2} and water is investigated by a combination of ab initio and SOLDRI-MM2 techniques. Ab initio results at levels of theory as high as MP2/6-311+G**//6-31G** are found to be in reasonable agreement with experiment. The R.{theta} potential energy surfaces generated for CO{sub 2}, H{sub 2}O by SOLDRI-MM2 and ab initio methods at the 6-31G** level are found to be in very good agreement with a root mean square deviation in the binding region of only 0.8 kcal/mol.
- OSTI ID:
- 6823098
- Journal Information:
- Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 93:22; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
54 ENVIRONMENTAL SCIENCES
540120 -- Environment
Atmospheric-- Chemicals Monitoring & Transport-- (1990-)
CALCULATION METHODS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
COMPUTERIZED SIMULATION
DATA ANALYSIS
HYDRATION
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR MODELS
OXIDES
OXYGEN COMPOUNDS
SIMULATION
SOLVATION
WATER
400201* -- Chemical & Physicochemical Properties
54 ENVIRONMENTAL SCIENCES
540120 -- Environment
Atmospheric-- Chemicals Monitoring & Transport-- (1990-)
CALCULATION METHODS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
COMPUTERIZED SIMULATION
DATA ANALYSIS
HYDRATION
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR MODELS
OXIDES
OXYGEN COMPOUNDS
SIMULATION
SOLVATION
WATER