Exploring the rich energy landscape of sulfate-water clusters SO 4 2- (H 2O) n=3-7: An electronic structure approach

Journal of Physical Chemistry A

Volumn 115, Issue 41, 2011, Pages 11438-11454

  Lambrecht, Daniel S ^a   Clark, Gary N I ^b,c   Head Gordon, Teresa ^b,c   Head Gordon, Martin ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b University of California at Berkeley   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; BINDING MOTIF; CCSD; ENERGY DECOMPOSITION ANALYSIS; ENERGY LANDSCAPE; EXHAUSTIVE SEARCH; ISOMER ENERGY; REFERENCE ENERGY; STABLE CLUSTERS; VERTICAL DETACHMENT ENERGIES; VIBRATIONAL CORRECTIONS;

CHEMICAL ANALYSIS; ELECTRONIC STRUCTURE;

ISOMERS;

SULFATE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

ELECTRONS; MOLECULAR STRUCTURE; QUANTUM THEORY; SULFATES; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 80054707201     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206064n     Document Type: Article

References (59)

1. Hofmeister, F. Arch. Exp. Pathol. Pharmacol. 1888, 24, 247-260
2. O'Brien, J. T.; Prell, J.; Bush, M.; Williams, E. R. J. Am. Chem. Soc. 2010, 132, 8248-8249
3. Moore, G.; Kellerman, K. Bull. Bur. Plant Ind. USDA 1905, 76, 19-55
4. Mehring, A. L. In Fertilizers, 2 nd ed.; Blanck, F. C., Ed.; Reinhold: New York, 1955; pp 89-140.
5. Stokes, G. Y.; Buchbinder, A. M.; Gibbs-Davis, J. M.; Scheidt, K. A.; Geiger, F. M. Vib. Spectrosc. 2009, 50, 86-98
6. Moore, D.; Wöste, L.; Meijer, G.; Neumark, D. J. Chem. Phys. 2006, 125, 111102
7. Bush, M. F.; Saykally, R.; Williams, E. R. J. Am. Chem. Soc. 2007, 129, 2220-2221
8. Wang, X.; Sergeeva, A.; Yang, J.; Xing, X.; Boldyrev, A.; Wang, L. J. Phys. Chem. A 2009, 113, 5567
9. Gao, B.; Liu, Z. J. Chem. Phys. 2005, 123, 224302
10. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157-1204
11. Caminiti, R. Chem. Phys. Lett. 1982, 88, 103
12. Musinu, A.; Paschina, G.; Piccaluga, G.; Magini, M. J. Appl. Crystallogr. 1982, 15, 621
13. Caminiti, R.; Paschina, G.; Pinna, G.; Magini, M. Chem. Phys. Lett. 1979, 64, 39
14. Caminiti, R. Chem. Phys. Lett. 1982, 86, 214
15. Caminiti, R.; Paschina, G. Chem. Phys. Lett. 1981, 82, 487
16. Licheri, G.; Piccaluga, G.; Pinna, G. Appl. Crystallogr. 1973, 6, 392
17. Caminiti, R.; Johansson, G. Acta Chem. Scand. 1981, A35, 373
18. Cannon, W. R.; Pettitt, B. M.; McCammon, J. A. J. Phys. Chem. 1994, 98, 6225-6230
19. Wang, X.-B.; Yang, X.; Nicholas, J. B.; Wang, L.-S. Science 2001, 294, 1322-1325
20. Jungwirth, P.; Curtis, J. E.; Tobias, D. J. Chem. Phys. Lett. 2003, 367, 704-710
21. Ren, P.; Ponder, J. J. Comput. Chem. 2002, 23, 1497-1506
22. Ponder, J.; Case, D. Adv. Protein Chem. 2003, 66, 27-86
23. Ponder, J. W.; Wu, C.; Ren, P.; Pande, V. S.; Chodera, J. D.; Schnieders, M. J.; Haque, I.; Mobley, D. L.; Lambrecht, D. S.; Distasio, R. A.; Head-Gordon, M.; Clark, G. N. I.; Johnson, M. E.; Head-Gordon, T. J. Phys. Chem. B 2010, 114, 2549-2564
24. Miller, Y.; Chaban, G.; Zhou, J.; Asmis, K.; Neumark, D.; Gerber, R. J. Chem. Phys. 2007, 127, 094305
25. Khaliullin, R. Z.; Bell, A. T.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 184112
26. Khaliullin, R. Z.; Bell, A. T.; Head-Gordon, M. Chem.-Eur. J. 2009, 15, 851-855
27. Khaliullin, R.; Head-Gordon, M.; Bell, A. J. Chem. Phys. 2006, 124, 204105
28. Ren, P.; Ponder, J. J. Phys. Chem. B 2003, 107, 5933-5947
29. Rasmussen, T.; Ren, P.; Ponder, J.; Jensen, F. Int. J. Quantum Chem. 2007, 107, 1390-1395
30. Wu, C.; Ponder, J. W. Personal communication.
31. Stone, A. Chem. Phys. Lett. 1981, 83, 233-239
32. Stone, A.; Alderton, M. Mol. Phys. 1985, 56, 1047-1064
33. Stone, A. J.; Dullweber, A.; Hodges, M. P.; Popelier, P. L. A.; Wales, D. J. ORIENT 3.2, A program for studying interactions between molecules; University of Cambridge: Cambridge, 1995-6.
34. 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. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
35. Becke, A. D. J. Chem. Phys. 1999, 98, 5648
36. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785-789
37. Vosko, S.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
38. Krishnan, R.; Binkley, J.; Seeger, R.; Pople, J. J. Chem. Phys. 1980, 72, 650
39. Dunning, T. J. Chem. Phys. 1989, 90, 1007
40. Kendall, R.; Dunning, T.; Harrison, R. J. Chem. Phys. 1992, 96, 6796
41. Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175
42. Shao, Y. Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
43. Whitehead, R.; Handy, N. C. J. Mol. Spectrosc. 1975, 55, 356-373
44. Adel, A.; Dennison, D. Phys. Rev. 1933, 43, 716-723
45. Wilson, E.; Howard, J. J. Chem. Phys. 1936, 4, 260
46. Lin, C. Y.; Gilbert, A.; Gill, P. Theor. Chem. Acc. 2008, 120, 23-35
47. Q-Chem User's Manual, version 3.2; Q-Chem, Inc.: 5001 Baum Blvd, Suite 690, Pittsburgh, PA, 2009; 15213.
48. Chaban, G. M.; Gerber, R. B. Theor. Chem. Acc. 2008, 120, 273-279
49. Gerber, R. B.;; Chaban, G. M.;; Brauer, B.;; Miller, Y. In Theory and Applications of Computational Chemistry: The First 40 Years (a Volume of Technical and Historical Perspectives); Dykstra, C. E.; Frenking, G.; Kim, K.; Scuseria, G., Eds.; Elsevier: Amsterdam, 2005; Chapter first-principles calculations of anharmonic vibrational spectroscopy of large molecules, pp 165-194.
50. Chaban, G. M.; Gerber, R. B. Theor. Chem. Acc. 2007, 120, 273-279
51. Wang, X.; Werhahn, J.; Wang, L.; Wang, L.; Kowalski, K.; Lauberau, A.; Xantheas, S. J. Phys. Chem. A 2010, 113, 9579
52. Pye, C. C.; Rudolph, W. W. J. Phys. Chem. A 2001, 105, 905-912
53. Cobar, E. A.; Head-Gordon, M.; Bergman, R. in preparation.
54. Lambrecht, D. S.; Clark, G. N. I.; Head-Gordon, T.; Head-Gordon, M. J. Phys. Chem. A 2011, 115, 5928.
55. Ramos Cordoba, E.; Lambrecht, D. S.; Head-Gordon, M. Faraday Discuss. 2011, 150, 345
56. Karplus, M.; Porter, R.; Sharma, R. J. Chem. Phys. 1965, 43, 3259
57. Porter, R.; Raff, L.; Miller, W. J. Chem. Phys. 1975, 63, 2214
58. Porter, R. Annu. Rev. Phys. Chem. 1974, 25, 317-355
59. O'Brien, J. T.; Prell, J. S.; Bush, M. F.; Williams, E. R. J. Am. Chem. Soc. 2010, 132, 8248.