An ab initio study of M+(CH3OH)n clusters (M = K, Rb, Cs). Competition between interior and surface structures

Journal of Physical Chemistry A

Volumn 106, Issue 31, 2002, Pages 7195-7203

  Cabaleiro Lago, Enrique M ^a   Rodríguez Otero, Jesús ^a  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; HYDROGEN BONDS; IONS; METHANOL; PROBABILITY DENSITY FUNCTION; SOLVENTS; SURFACE STRUCTURE;

SOLVATION;

MOLECULAR DYNAMICS;

EID: 0037044035     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020713z     Document Type: Article

References (41)

1. Stace, A.J. Phys. Chem. Chem. Phys. 2001, 3, 1935.
2. Dzidic, I.; Kebarle, P. J. Phys. Chem. 1970, 74, 1466.
3. Keesee, R.G.; Castleman, A.W., Jr. J. Phys. Chem. Ref. Data 1986, 15, 1011.
4. Searles, S.K.; Kebarle, P. Can. J. Chem. 1969, 47, 2619.
5. Steel, E.A.; Merz, K.M.J.; Selinger, A.; Castleman, A.W., Jr. J. Phys. Chem. 1995, 99, 7829.
6. Hashimoto, K.; Morokuma, K. J. Am. Chem. Soc. 1994, 116, 11436.
7. Hashimoto, K.; He, S.; Morokuma, K. Chem. Phys. Lett. 1993, 206, 297.
8. Selegue, T.J.; Cabarcos, O.M.; Lisy, J.M. J. Chem. Phys. 1994, 100, 4790-4796.
9. Kaupp, M.; Schleyer, P.v.R. J. Phys. Chem. 1992, 96, 7316.
10. Kaupp, M.; Schleyer, P.v.R.; Stoll, H.; Preuss, H. J. Chem. Phys. 1991, 94, 1360.
11. Kaupp, M.; Schleyer, P.v.R. J. Am. Chem. Soc. 1992, 114, 491.
12. Glendening, E.D.; Feller, D. J. Phys. Chem. 1995, 99, 3060.
13. Weinheimer, C.J.; Lisy, J.M. Int. J. Mass Spectrom. Ion Processes 1996, 159, 197.
14. Weinheimer, C.J.; Lisy, J.M. J. Phys. Chem. 1996, 100, 15305.
15. Bauschlicher, C.W.J.; Langhoff, S.R.; Partridge, H.; Rice, J.; Komornicki, A. J. Chem. Phys. 1991, 95, 5142.
16. Combariza, J.E.; Kestner, N.R. J. Chem. Phys. 1995, 99, 2717.
17. Feller, D.; Glendening, E.D.; Kendall, R.A.; Peterson, K.A. J. Chem. Phys. 1994, 100, 4981.
18. Feller, D.; Glendening, E.D.; Woon, D.E.; W.F.M. J. Chem. Phys. 1995, 103, 3526.
19. Mhin, B.J.; Kin, J.; Kim, K.S. Chem. Phys. Lett. 1993, 216, 305.
20. Xantheas, S.S.; Dunning, T.H.J. J. Phys. Chem. 1992, 96, 13489.
21. Xantheas, S.S.; Dunning, T.H.J. J. Phys. Chem. 1994, 98, 13489.
22. Nielsen, S.B.; Masella, M.; Kebarle, P. J. Phys. Chem. A 1999, 103, 9891-9898.
23. Guo, B.C.; Conklin, B.J.; Castleman, A.W., Jr. J. Am. Chem. Soc. 1989, 111.
24. Guo, B.C.; Castleman, A.W., Jr. Atoms, Molecules Clusters 1991, 19, 397.
25. Davidson, W.R.; Kebarle, P. J. Am. Chem. Soc. 1976, 98, 6125.
26. Rodgers, M.T.; Armentrout, P.B. J. Phys. Chem. A 1997, 101, 2614.
27. Cabaleiro-Lago, E.M.; Ríos, M.A. Chem. Phys. 2000, 254, 11.
28. Islam, M.S.; Pethrick, R.A.; Pugh, D. J. Phys. Chem. A 1998, 102, 1089.
29. García-Muruais, A.; Cabaleiro-Lago, E.M.; Hermida-Ramón, J.M.; Rios, M.A. Chem. Phys. 2000, 254, 109.
30. Hiraoka, K.; Yamabe, S. Int. J. Mass Spectrom. Ion Processes 1991, 109, 133.
31. Kebarle, P.; Caldwell, G.; Magnera, T.; Sunner, J. Pure Appl. Chem. 1985, 57, 339.
32. Woodward, C.A.; Dobson, M.P.; Stace, A.J. J. Phys. Chem. A 1997, 101 (12), 2279.
33. Evans, D.H.; Keese, R.G.; Castleman, A.W., Jr. J. Phys. Chem. 1991, 95, 3558.
34. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98 (Revision A.9); Gaussian, Inc.: Pittsburgh, PA, 1998.
35. Hobza, P.; Zaradník, R. Intermolecular Complexes; Elsevier: Amsterdam, 1988.
36. van Duijneveldt-van de Rijdt, J.G.C.M.; van Duijneveldt, F.B.; van Lenthe, J.H. Chem. Rev. 1994, 94, 1873.
37. Chalasinski, G.; Szczesniak, M.M. Chem. Rev. 1994, 94, 1723.
38. Boys, S.F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
39. van Lenthe, J.H.; van Duijneveldt-van de Rijdt, J.G.C.M.; van Duijneveldt, F.B. Adv. Chem. Phys. 1987, 124, 521.
40. Szalewicz, K.; Jeziorski, B. J. Chem. Phys. 1998, 109, 1198-1200.
41. Mó, O.; Yáñez, M.; Elguero, J. J. Chem. Phys. 1997, 107, 3592.