A quantum propagator for path-integral simulations of rigid molecules

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Noya, Eva G ^a   Vega, Carlos ^b   McBride, Carl ^b  

^a INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^b UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMMETRIC TOP; CONDENSED PHASIS; MOLECULAR MODELS; PARTITION FUNCTIONS; PATH-INTEGRAL MONTE CARLO SIMULATIONS; PATH-INTEGRAL SIMULATION; RIGID MOLECULES; ROTATIONAL ENERGY;

MONTE CARLO METHODS;

COMPUTER SIMULATION;

EID: 79951536077     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3544214     Document Type: Article

References (36)

1. R. P. Feynman and A. R. Hibbs, Path-integrals and Quantum Mechanics (McGraw-Hill, New York, 1965).
2. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981). 10.1063/1.441588
3. M. J. Gillan, in Computer Modelling of Fluids Polymers and Solids, NATO ASI Series C Vol. 293, edited by, C. R.A. Catlow, S. C. Parker, and, M. P. Allen, (Kluwer, The Netherlands, 1990), Chap., pp. 155-188.
4. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985). 10.1063/1.448641
5. G. S.D. Buono, P. J. Rossky, and J. Schnitker, J. Chem. Phys. 95, 3728 (1991). 10.1063/1.460823
6. L. H. de la Pea, M. S.G. Razul, and P. G. Kusalik, J. Chem. Phys. 123, 144506 (2005). 10.1063/1.2049283 (Pubitemid 41476732)
7. L. H. de la Pea and P. G. Kusalik, J. Chem. Phys. 125, 054512 (2006). 10.1063/1.2238861 (Pubitemid 44188421)
8. A. Wallqvist and B. J. Berne, Chem. Phys. Lett. 117, 214 (1985). 10.1016/0009-2614(85)80206-2
9. F. Paesani and G. A. Voth, J.Phys. Chem. C 112, 324 (2008). 10.1021/jp710640e (Pubitemid 351189870)
10. F. Paesani, S. Iuchi, and G. A. Voth, J. Chem. Phys. 127, 074506 (2007). 10.1063/1.2759484 (Pubitemid 47294374)
11. W. Shinoda and M. Shiga, Phys. Rev. E 71, 041204 (2005). 10.1103/PhysRevE.71.041204 (Pubitemid 40619560)
12. F. Paesani, W. Zhang, D. A. Case, T. E. Cheatham III, and G. A. Voth, J. Chem. Phys. 125, 184507 (2006). 10.1063/1.2386157 (Pubitemid 44749490)
13. B. S. Gonzalez, E. G. Noya, and C. Vega, J. Phys. Chem. B 114, 2484 (2010). 10.1021/jp910770y
14. R. Ramrez and C. P. Herrero, J. Chem. Phys. 133, 144511 (2010). 10.1063/1.3503764
15. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 115, 10758 (2001). 10.1063/1.1418243 (Pubitemid 34063671)
16. E. G. Noya, C. Vega, L. M. Ses, and R. Ramrez, J. Chem. Phys. 131, 124518 (2009). 10.1063/1.3239471
17. C. McBride, C. Vega, E. G. Noya, R. Ramrez, and L. M. Ses, J. Chem. Phys. 131, 024506 (2009). 10.1063/1.3175694
18. M. M. Conde, C. Vega, C. McBride, E. G. Noya, R. Ramrez, and L. M. Ses, J. Chem. Phys. 132, 114503 (2010). 10.1063/1.3353953
19. T. E. Markland and D. E. Manolopoulos, J. Chem. Phys. 129, 024105 (2008). 10.1063/1.2953308
20. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
21. M. H. Mser and B. J. Berne, Phys. Rev. Lett. 77, 2638 (1996). 10.1103/PhysRevLett.77.2638
22. R. Kumar, F.-F. Wang, G. R. Jenness, and K. D. Jordáan, J. Chem. Phys. 132, 014309 (2010). 10.1063/1.3276460
23. M. Allesch, E. Schwegler, F. Gygi, and G. Galli, J. Chem. Phys. 120, 5192 (2004). 10.1063/1.1647529
24. D. Marx and M. H. Mser, J. Phys. Condens. Matter 11, R117 (1999). 10.1088/0953-8984/11/11/003
25. E. G. Noya, L. M. Ses, R. Ramrez, C. McBride, M. M. Conde, and C. Vega, Mol. Phys. 109, 149 (2011). 10.1080/00268976.2010.528202
26. I. N. Levine, Molecular Spectroscopy (John Wiley Sons Inc., New York, 1975).
27. M. E. Rose, Elementary theory of angular momentum (John Wiley Sons, New York, 1967).
28. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
29. C. Vega, M. M. Conde, C. McBride, J. L.F. Abascal, E. G. Noya, R. Ramrez, and L. M. Ses, J. Chem. Phys. 132, 046101 (2010). 10.1063/1.3298879
30. J. L.F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687 (Pubitemid 41828986)
31. C. Vega, E. Sanz, J. L.F. Abascal, and E. G. Noya, J. Phys. Condens. Matter 20, 153101 (2008). 10.1088/0953-8984/20/15/153101 (Pubitemid 351592343)
32. C. Vega, J. L.F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 141, 251 (2009). 10.1039/b805531a
33. H. L. Pi, J. L. Aragones, C. Vega, E. G. Noya, J. L.F. Abascal, M. A. Gonzalez, and C. McBride, Mol. Phys. 107, 365 (2009). 10.1080/00268970902784926
34. J. L. Aragones, E. G. Noya, J. L.F. Abascal, and C. Vega, J. Chem. Phys. 127, 154518 (2007). 10.1063/1.2774986 (Pubitemid 351260790)
35. D. A. Kofke, J. Chem. Phys. 98, 4149 (1993). 10.1063/1.465023
36. D. A. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976).