Electronic structure calculations on the Ar-C6H12 interaction: Application to the microsolvation of the chair conformer

Computational and Theoretical Chemistry

Volumn 975, Issue 1-3, 2011, Pages 83-91

  Abreu, P E ^a   Marques, J M C ^a   Pereira, F B ^b,c  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b POLYTECHNIC INSTITUTE OF COIMBRA   (Portugal)

^c UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

Argon; Cyclohexane; Electronic structure calculations; Evolutionary algorithms; Van der waals interactions

Indexed keywords

EID: 80955149677     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.02.014     Document Type: Article

References (47)

1. Anet F.A.L., Squillacote M. J. Am. Chem. Soc. 1975, 97:3244-3246.
2. Saeys M., Reyniers M.F., Neurock M., Marin G.B. Surf. Sci. 2006, 600:3121-3134.
3. Satterfield C.N. Heterogeneous Catalysis in Industrial Practice 1991, McGraw-Hill, New York.
4. Hendrickson J.B. J. Am. Chem. Soc. 1961, 83:4537-4547.
5. Leong M.K., Mastryukov V.S., Boggs J.E. J. Phys. Chem. 1994, 98:6961.
6. Nori-Shargh D., Amini M.M., Jafari M., Jameh-Bozorghi F.D.S. J. Chem. Res. 2005, 2005:508-515.
7. Dommen J., Brupbacher T., Grass G., Bauder A. J. Am. Chem. Soc. 1990, 112:953.
8. Riehn C., Matylitsky V.V., Jarzeba W., Brutschy B., Tarakeshwar P., Kim K.S. J. Am. Chem. Soc. 2003, 125:16455.
9. Albertí M., Aguilar A., Lucas J.M., Pirani F., Cappelletti D., Coletti C., Re N. J. Phys. Chem. A 2006, 110:9002.
10. Morris M.R., Riederer J.D.E., Winger B.E., Cooks R.G., Ast T., Chidsey C.E.D. Int. J. Mass Spectrom. Ion Process. 1992, 122:181.
11. Day B.S., Shuler S.F., Ducre A., Morris J.R. J. Chem. Phys. 2003, 119:8084.
12. Shuler S.F., Davis G.M., Morris J.R. J. Chem. Phys. 2002, 116:9147.
13. Marques J.M.C., Martínez-Núñez E., Fernández-Ramos A., Vázquez S.A. J. Phys. Chem. A 2005, 109:5415.
14. Troya D. J. Phys. Chem. A 2005, 109:5814.
15. Marques J.M.C., Martínez-Núñez E., Vázquez S.A. J. Phys. Chem. A 2006, 110:7113.
16. Alexander W.A., Troya D. J. Phys. Chem. A 2006, 110:10834.
17. Vayner G., Alexeev Y., Wang J., Windus T.L., Hase W.L. J. Phys. Chem. A 2006, 110:3174-3178.
18. Tasic U., Alexeev Y., Vayner G., Crawford T.D., Windus T.L., Hase W.L. Phys. Chem. Chem. Phys. 2006, 8:4678-4684.
19. Cooper J., Moazzen-Ahmadi N. Chem. Phys. Lett. 2007, 444:28-33.
20. Balabin R.M. Chem. Phys. 2008, 352:267-275.
21. Ondrechen M.J., Berkovitch-Yellin Z., Jortner J. J. Am. Chem. Soc. 1981, 103:6586.
22. Schmidt M., LeCalvè J., Mons M. J. Chem. Phys. 1993, 98:6102.
23. Mons M., Courty A., Schmidt M., LeCalvé J., Piuzzi F., Dimicoli I. J. Chem. Phys. 1997, 106:1676.
24. Easter D.C., Bailey L., Mellot J., Tirres M., Weiss T. J. Chem. Phys. 1998, 108:6135.
25. Bernshtein V., Oref I. J. Chem. Phys. 1998, 108:3543.
26. Bernshtein V., Oref I. J. Chem. Phys. 2000, 112:686.
27. Pirani F., Porrini M., Cavalli S., Bartolomei M., Cappelletti D. Chem. Phys. Lett. 2003, 367:405.
28. Cahill K., Persegian V.A. J. Chem. Phys. 2004, 121:10839.
29. Dunning J.T.H. J. Chem. Phys. 1989, 90:1007.
30. Kendall R.A., Dunning J.T.H., Harrison R.J. J. Chem. Phys. 1992, 96:6796.
31. Woon D.E., Dunning J.T.H. J. Chem. Phys. 1993, 98:1358.
32. Bartlett R.J. Ann. Rev. Phys. Chem. 1981, 32:359-401.
33. Schmidt M.W., Baldridge K.K., Boats J.A., Elbert S.T., Gorgon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.J. J. Comput. Chem. 1993, 14:1347.
34. Piecuch P., Kucharski S.A., Kowalski K., Musial M. Comp. Phys. Comm. 2002, 149:71.
35. Boys S.F., Bernardi F. Mol. Phys. 1970, 19:553.
36. Ewbank J.D., Kirsch G., Schäfer L. J. Mol. Spectrosc. 1976, 31:39.
37. Peters R.A., Walker W.J., Weber A. J. Raman Spectrosc. 1973, 1:159.
38. Dixon D.A.D., Komornicki A. J. Phys. Chem 1990, 94:5630-5636.
39. Marques J.M.C., Prudente F.V., Pereira F.B., Almeida M.M., Maniero A.M., Fellows C.E. J. Phys. B: Atomic. Mol. Opt. Phys. 2008, 41:085103. 15pp.
40. Marques J.M.C., Pereira F.B., Leitão T. J. Phys. Chem. A 2008, 112:6079-6089.
41. Pereira F.B., Marques J.M.C., Leitão T., Tavares J. Analysis of locality in hybrid evolutionary cluster optimization. CEC 2006, vol. 1-6:2270-2277. Vancouver.
42. Pereira F.B., Marques J.M.C., Leitão T., Tavares J. Designing efficient evolutionary algorithms for cluster optimization: a study on locality. Springer Natural Computing Series 2008, 223-250. Springer, Berlin. P. Siarry, Z. Michalewicz (Eds.).
43. Pereira F.B., Marques J.M.C. A study on diversity for cluster geometry optimization. Evolut. Intel. 2009, 2:121-140.
44. Marques J.M.C., Pereira F.B. Chem. Phys. Lett. 2010, 485:211-216.
45. J.L. Llanio-Trujillo, J.M.C. Marques, F.B. Pereira, J. Phys. Chem. A, in press.
46. Liu D., Nocedal J. Math. Program. B 1989, 45:503-528.
47. Jmol: An Open-source Java Viewer for Chemical Structures in 3D, 2010. (accessed in July 2010). http://www.jmol.org/.