Solvation properties of microhydrated sulfate anion clusters: Insights from ab initio calculations

Journal of Physical Chemistry B

Volumn 116, Issue 31, 2012, Pages 9460-9466

  Wan, Quan ^a   Spanu, Leonardo ^a   Galli, Giulia ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL PROPERTIES; DENSITY FUNCTIONAL THEORY; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; HYDRATION; MOLECULAR DYNAMICS; MOLECULES; QUANTUM CHEMISTRY; SOLVATION; SULFUR COMPOUNDS;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS; ELECTRONIC STRUCTURE CALCULATIONS; EQUILIBRIUM STRUCTURES; FINITE TEMPERATURES; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYBRID FUNCTIONALS; HYDRATED SULFATES; HYDRATION SHELL; INDUSTRIAL PROCESSS; INFRARED SPECTRUM; LOW TEMPERATURES; PHYSICAL AND CHEMICAL PROPERTIES; SOLVATED CLUSTERS; SOLVATION PROPERTIES; SOLVATION SHELL; SULFATE ANIONS; VIBRATIONAL SIGNATURE; WATER MOLECULE; WATER-WATER;

NEGATIVE IONS;

EID: 84864961670     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp303624q     Document Type: Article

References (42)

1. Abbatt, J. P. D.; Benz, S.; Cziczo, D. J.; Kanji, Z.; Lohmann, U.; Möhler, O. Science 2006, 313, 1770-3
2. Ramanathan, V.; Crutzen, P.; Kiehl, J.; Rosenfeld, D. Science 2001, 294, 2119
3. Harrison, R. G.; Carslaw, K. S. Rev. Geophys. 2003, 41, 1012
4. Yu, F.; Turco, R. P. J. Geophys. Res. 2001, 106, 4797-4814
5. Asmis, K. R.; Neumark, D. M. Acc. Chem. Res. 2012, 45, 43-52
6. Tielrooij, K.; Garcia-Araez, N.; Bonn, M.; Bakker, H. Science 2010, 328, 1006
7. Wang, X.; Yang, X.; Nicholas, J.; Wang, L. Science 2001, 294, 1322
8. Yang, X.; Wang, X.; Wang, L. J. Phys. Chem. A 2002, 106, 7607-7616
9. Wang, X.-B.; Sergeeva, A. P.; Yang, J.; Xing, X.-P.; Boldyrev, A. I.; Wang, L.-S. J. Phys. Chem. A 2009, 113, 5567-5576
10. Bush, M.; Saykally, R.; Williams, E. J. Am. Chem. Soc. 2007, 129, 2220-2221
11. O'Brien, J. T.; Prell, J. S.; Bush, M. F.; Williams, E. R. J. Am. Chem. Soc. 2010, 132, 8248-8249
12. Wong, R. L.; Williams, E. R. J. Phys. Chem. A 2003, 107, 10976-10983
13. Blades, A. T.; Kebarle, P. J. Phys. Chem. A 2005, 109, 8293-8
14. Zhou, J.; Santambrogio, G.; Brümmer, M.; Moore, D. T.; Wöste, L.; Meijer, G.; Neumark, D. M.; Asmis, K. R. J. Chem. Phys. 2006, 125, 111102
15. Wang, X.-B.; Nicholas, J. B. Chem. Phys. 2000, 113, 10837-10840
16. Zhan, C.-G.; Zheng, F.; Dixon, D. A. J. Chem. Phys. 2003, 119, 781
17. Jungwirth, P.; Curtis, J. Chem. Phys. Lett. 2003, 367, 704-710
18. Gao, B.; Liu, Z.-F. J. Chem. Phys. 2004, 121, 8299-8306
19. Gao, B.; Liu, Z.-F. J. Chem. Phys. 2005, 123, 224302
20. Lambrecht, D.; Clark, G.; Head-Gordon, T.; Head-Gordon, M. J. Phys. Chem. A 2011, 4, 11438-11454
21. Boldyrev, A.; Simons, J. J. Phys. Chem. 1994, 98, 2298-2300
22. Jungwirth, P.; Tobias, D. J. Chem. Rev. 2006, 106, 1259-1281
23. Gopalakrishnan, S.; Jungwirth, P.; Tobias, D. J.; Allen, H. C. J. Phys. Chem. B 2005, 109, 8861-8872
24. Ishiyama, T.; Morita, A. J. Phys. Chem. C 2011, 115, 13704-13716
25. Qbox Code: http://eslab.ucdavis.edu/software/qbox/.
26. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
27. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G.; Cococcioni, M.; Dabo, I. J. Phys.: Condens. Matter 2009, 21, 395502
28. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
29. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158
30. Martin, R. Electronic Structure: Basic Theory and Practical Methods; Cambridge University Press: New York, 2004.
31. Pseudopotential table: http://fpmd.ucdavis.edu/potentials.
32. Vanderbilt, D. Phys. Rev. B 1985, 32, 8412-8415
33. Bussi, G.; Donadio, D.; Parrinello, M. J. Chem. Phys. 2007, 126, 014101
34. Makov, G.; Payne, M. Phys. Rev. B 1995, 51, 4014
35. Carrasco, J.; Michaelides, A.; Forster, M.; Haq, S.; Raval, R.; Hodgson, A. Nat. Mater. 2009, 8, 427-31
36. Egorov, S. A.; Everitt, K. F.; Skinner, J. L. J. Phys. Chem. A 1999, 103, 9494-9499
37. Egorov, S. A.; Skinner, J. L. Chem. Phys. Lett. 1998, 293, 469-476
38. Ramírez, R.; López-Ciudad, T.; Kumar, P, P.; Marx, D. J. Chem. Phys. 2004, 121, 3973-83
39. Sharma, M.; Resta, R.; Car, R. Phys. Rev. Lett. 2005, 95, 187401
40. Zhang, C.; Donadio, D.; Galli, G. J. Phys. Chem. Lett. 2010, 1, 1398-1402
41. Cohen, A.; Mori-Sánchez, P.; Yang, W. Science 2008, 321, 792
42. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Chem. Rev. 2012, 112, 289-320