Monte Carlo studies of isomers, structures, and properties in benzene-cyclohexane clusters: Computation strategy and application to the dimer and trimer, (C 6H 6)(C 6H 12) n, n = 1-2

Journal of Physical Chemistry A

Volumn 109, Issue 4, 2005, Pages 673-689

  Easter, David C ^a   Terrell, David A ^a   Roof, Jessica A ^a  

^a TEXAS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTERS; CYCLOHEXANE; SOLVENT-SOLUTE INTERACTIONS; TRIMERS;

COMPUTER SIMULATION; DIMERS; ISOMERS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; THERMAL EFFECTS; VAN DER WAALS FORCES;

AROMATIC COMPOUNDS;

EID: 13444263420     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045183g     Document Type: Article

References (29)

1. Börnsen, K. O.; Lin, S. H.; Selzle, H. L.; Schlag, E. W. J. Chem. Phys. 1989, 90, 1299.
2. Menapace, J. A.; Bernstein, E. R. J. Phys. Chem. 1987, 91, 2843.
3. Easter, D. C.; Harris, J. P.; Langendorf, M.; Mellott, J.; Neel, M.; Weiss, T. J. Phys. Chem. A 1998, 102, 10032.
4. Easter, D. C.; Baronavski, A. P.; Hawley, M. J. Chem. Phys. 1993, 99, 4942.
5. Easter, D. C.; Khoury, J. T.; Whetten, R. L. J. Chem. Phys. 1992, 97, 1675.
6. Easter, D. C.; Li, X.; Whetten, R. L. J. Chem. Phys. 1991, 95, 6362.
7. Easter, D. C.; Whetten, R. L.; Wessel, J. E. J. Chem. Phys. 1991, 94, 3347.
8. Bömsen, K. O.; Selzle, H. L.; Schlag, E. W. J. Chem. Phys. 1986, 85, 1726.
9. Schlag, E. W.; Selzle, H. L. J. Chem. Soc., Faraday Trans. 1990, 86, 2511.
10. Iimori, T.; Ohshima, Y. J. Chem. Phys. 2001, 114, 2867.
11. Iimon, T.; Ohshima, Y. J. Chem. Phys. 2002, 117, 3656.
12. Iimon, T.; Aoki, Y.; Ohshima, Y. J. Chem. Phys. 2002, 117, 3675.
13. Easter, D. C. J. Phys. Chem. A 2003, 107, 2148.
14. Easter, D. C. J. Phys. Chem. A 2003, 107, 7733.
15. Williams, D. E. Acta Crystallogr., Sect. A 1980, 36, 715.
16. van de Waal, B. W. J. Phys. Chem. 1983, 79, 3948.
17. van de Waal, B. W. Chem. Phys. Lett. 1986, 123, 69.
18. Dulles, F. J.; Bartell, L. S. J. Phys. Chem. 1995, 99, 17100.
19. Easter, D. C. J. Cluster Sci. 2004, 15, 33.
20. Williams, D. E.; Starr, T. L. Comput. Chem. 1977, 1, 173.
21. Jorgensen, W. L.; Severance, D. L. J. Am. Chem. Soc. 1990, 112, 4768.
22. Karlström, G.; Linse, P.; Wallqvist, A.; Jönsson, B. J. Am. Chem. Soc. 1983, 105, 3777.
23. Shi, X.; Bartell, L. S. J. Phys. Chem. 1988, 92, 5667.
24. El-Shall, M. S.; Whetten, R. L. Chem. Phys. Lett. 1989, 765, 41.
25. Easter, D. C.; Davis, K. A. Phys. Chem. Lett. 2003, 580, 471.
26. Arfken, G. B.; Weber, H. J. Mathematical Methods for Physicists, 4th ed. ; Academic Press: New York, 1995; p 188.
27. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: New York, 1996; p 23.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
29. Foresman, J. B.; Frisch, Æ Exploring Chemistry with Electronic Structure Calculations, 2nd ed.; Gaussian: Pittsburgh, 1996; p 64.