Calculations on the Countercurrent Separation ofWeak Acids and Bases
β Scribed by Mitchner, Hyman ;Parks, Lloyd M.
- Publisher
- Elsevier
- Year
- 1956
- Weight
- 221 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0095-9553
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π SIMILAR VOLUMES
We present a technique to generate Cartesian Gaussian bases for electronic configuration and cross-section calculations on molecules. The technique is specially useful for pseudopotential work, when the bases cannot be tabulated because they depend on the specific choice of the pseudopotential.
In this paper we discuss the dependence of calculated nonradiative transition rates on the viimnic wavefunctions chosen to describe excited molecular states. We comment on several fallacies and ambiguities in the literature and suggest a simple resolution to the problem.