Determination of the orientational pair correlation function of a molecular liquid from diffraction data

Journal of Molecular Liquids

Volumn 78, Issue 3, 1998, Pages 179-200

  Soper, A K ^a  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000612972     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0167-7322(98)00091-9     Document Type: Article

References (23)

1. L Blum and A Toruella, J Chem Phys, 56, 303 (1972)
2. C G Gray and K E Gubbins, Theory of Molecular Liquids Vol I: Fundamentals (Oxford University Press, New York, 1984)
3. A K Soper, C Andreani and M Nardone, Phys Rev E, 47, 2598 (1993)
4. A K Soper, J Chem Phys, 101, 6888-6901 (1994).
5. H M Rietveld, J. Appl. Cryst., 2, 65, (1969)
6. P Jedlovsky, I Bako, G Palinkas, T Radnai, and A K Soper, J. Chem. Phys. 105, 245-254 (1996)
7. R L McGreevy and L Pusztai, Mol. Sim., 1, 359 (1988)
8. R L McGreevy, Nucl. Inst. Meth. in Phys. Res., A354, 1, (1995)
9. A K Soper, Chem. Phys. 202, 295-306 (1996); the title of this work was originally called Empirical Potential Monte Carlo, EPMC, but "Monte Carlo" was changed to "Structure Refinement" to emphasise that the primary goal is a structure consistent with the diffraction data, and not a full fledged MC simulation of the material.
10. S Harrington, R Zhang, P H Poole, F Sciortino and H E Stanley, S Harrington, R Zhang, P H Poole, F Sciortino and H E Stanley, Phys Rev Lett., 78, 2409, (1997)
11. J P Hansen and IR McDonald, Theory of Simple Liquids, (Academic Press, London, 1986)
12. M P Allen and D J Tildesley, Computer Simulation of Liquids, (Oxford, 1987)
13. A K Soper and A Luzar, J. Phys. Chem., 100, 1357-1367 (1996)
14. A K Soper, Farad. Disc., 103, 41-58 (1996)
15. A K Soper, F Bruni and M A Ricci, J Chem Phys., 106, 247-254, (1997)
16. C Andreani, M A Ricci and A K Soper, J. Chem. Phys., (in press, 1997)
17. A K Soper in Local Structure from Diffraction, ed. S J Billinge and M Thorpe, (, in press, 1998)
18. R Evans, Mol. Sim., 4, 409, (1990)
19. H J C Berendsen, J R Grigera, T P Straatsma, J. Phys. Chem., 91, 6269 (1987)
20. M D Johnson, P Hutchinson, and N H March, Proc. Roy. Soc. London, A282, 283 (1964)
21. D Levesque, J J Weiss and L Reatto, Phys. Rev. Lett., 54, 451 (1985)
22. M Ostheimer and H Bertagnolli, Mol. Sim., 3, 227 (1989)
23. A P Lyubartsev and A. Laaksonen, Phys. Rev E, 52, 3730 (1995)