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 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Computationally useful bridge diagram series. II. Diagrams in h-bonds. / Perkyns, John S.; Dyer, Kippi M.; Pettitt, Bernard.
In: Journal of Chemical Physics, Vol. 116, No. 21, 01.06.2002, p. 9404-9412.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Computationally useful bridge diagram series. II. Diagrams in h-bonds
AU - Perkyns, John S.
AU - Dyer, Kippi M.
AU - Pettitt, Bernard
PY - 2002/6/1
Y1 - 2002/6/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0036608173&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036608173&partnerID=8YFLogxK
U2 - 10.1063/1.1473660
DO - 10.1063/1.1473660
M3 - Article
VL - 116
SP - 9404
EP - 9412
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 21
ER -