Activities of H2O, D2O, CH3OH and CH3OD in hexane, decane and hexadecane
β Scribed by Zorawar S. Kooner; W. Alexander Van Hook
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 513 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0378-3812
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## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβHF, MP2, and several density functionals paired with the 6β3
The effect on the thermal rate constant and the differential cross-sections of varying the dimensionality of quantum scattering calculations of a polyatomic reaction is investigated. The rotating bond approximation (RBA, 3D) and a rotating line approximation (RLA, 2D) are used for the CH, + OH + CH,