Rate constants for ion pair formation and dissociation in water

The reactive flux time correlation function for an associating ion pair in water is obtained by computer simulation. The transmission coefficient is found directly from the reactive flux and also through the method of absorbing barriers. Rate constants for the transitions between the contact and sol...

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Bibliographic Details
Published in:Chemical physics letters 1986-12, Vol.132 (3), p.219-224
Main Authors: Karim, Omar A., McCammon, J.Andrew
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Solubility
Solution properties
Solutions
Solvation. Solvent properties
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Summary:The reactive flux time correlation function for an associating ion pair in water is obtained by computer simulation. The transmission coefficient is found directly from the reactive flux and also through the method of absorbing barriers. Rate constants for the transitions between the contact and solvent-separated states of the ion pair are calculated.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(86)80111-7