Abstract
The equations for calculating the accurate 4-point and 5-point bridge diagrams in terms of h-bonds were presented. A method for finding a self-consistent solution for the bridge function and the radial distribution function was demonstrated. Results showed that a complicated bridge diagram form fitted to multiple simulation results was necessary and a simple phenomenological bridge diagram form could be found to duplicate simulation results with reasonable accuracy.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 9404-9412 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 116 |
| Issue number | 21 |
| DOIs | |
| State | Published - Jun 1 2002 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Perkyns, J. S., Dyer, K. M., & Pettitt, B. M. (2002). Computationally useful bridge diagram series. II. Diagrams in h-bonds. Journal of Chemical Physics, 116(21), 9404-9412. https://doi.org/10.1063/1.1473660