Article ID Journal Published Year Pages File Type
5375974 Chemical Physics 2008 8 Pages PDF
Abstract
The hybrid-MMA was used to calculate the cross-sections that govern the binary diffusion coefficient and the interaction viscosity of the H-H2 system. The results were compared with the existing quantum IOSA calculations. The agreement is excellent for temperatures above 500 K. The present results were also compared with the 'exact' CC calculations. The agreement is very good below 1000 K, but progressively fails at elevated temperatures. The differences observed, with increasing temperature, can be attributed to a combination of the decreasing accuracy of a particular CC calculation and the expected failure of the MMA/IOSA family of methods when applied to light systems at high temperature.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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