DFT studies of Al-O Raman vibrational frequencies for aquated aluminium species

Journal of Molecular Structure

Volumn 982, Issue 1-3, 2010, Pages 9-15

  Lu, Bang Mei ^a   Jin, Xiao Yan ^a   Tang, Jie ^a   Bi, Shu Ping ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

Aquated aluminium species; B3LYP; DFT; Raman spectroscopy

Indexed keywords

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SOLUTIONS;

ALUMINATE SOLUTION; AQUATED ALUMINIUM SPECIES; AQUEOUS SOLUTIONS; AVERAGE DEVIATION; B3LYP; DFT; DFT METHOD; DFT STUDY; EXPERIMENTAL VALUES; GAS-PHASE MODELS; PCM MODEL; POLARIZABLE CONTINUUM MODEL; RAMAN BANDS; RAMAN FREQUENCIES; RAMAN SPECTRA; SUPER MOLECULES; VIBRATIONAL FREQUENCIES; WAVE NUMBERS;

ALUMINUM;

EID: 84962415070     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.07.012     Document Type: Article

References (82)

1. P. Sipos J. Mol. Liq. 146 2009 1
2. J.T. Gatlin, Z.L. Mensinger, L.N. Zakharov, D. Macinnes, and D.W. Johnson Inorg. Chem. 47 2008 1267
3. R.J. Evans, J.R. Rustad, and W.H. Casey J. Phys. Chem. A 112 2008 4125
4. Z.Y. Chen, Z.K. Luan, J.H. Fan, Z.G. Zhang, X.J. Peng, and B. Fan Colloid Surf. A 292 2007 110
5. W.H. Casey Chem. Rev. 106 2006 1
6. J. Rowsell, and L.F. Nazar J. Am. Chem. Soc. 122 2000 3777
7. R.E. Connick, and D.N. Fiat J. Chem. Phys. 39 1963 1349
8. G. Johansson Acta Chem. Scand. 16 1962 403
9. G. Johansson Acta Chem. Scand. 14 1960 771
10. D.T. Richens The Chemistry of Aqua Ions 1997 Wiley New York
11. R.J. Moolenaa, J.C. Evans, and L.D. McKeever J. Phys. Chem. 74 1970 3629
12. C.C. Perry, and K.L. Shafran J. Inorg. Biochem. 87 2001 115
13. A. Singhal, and K.D. Keefer J. Mater. Res. 9 1994 1973
14. T. Urabe, M. Tanaka, S. Kumakura, and T. Tsugoshi J. Mass Spectrom. 42 2007 591
15. A. Sarpola, V. Hietapelto, J. Jalonen, J. Jokela, R.S. Laitinen, and J. Ramo J. Mass Spectrom. 39 2004 1209
16. T.W. Swaddle, J. Rosenqvist, P. Yu, E. Bylaska, B.L. Phillips, and W.H. Casey Science 308 2005 1450
17. J.M. Ruiz, M.H. McAdon, and J.M. Garcés J. Phys. Chem. B 101 1997 1733
18. T. Ikeda, M. Hirata, and T. Kimura J. Chem. Phys. 124 2006 074503
19. H. Hanauer, R. Puchta, T. Clark, and R. van Eldik Inorg. Chem. 46 2007 1112
20. Z.S. Qian, H. Feng, W.J. Yang, Z.J. Zhang, Y.J. Wang, and S.P. Bi Dalton Trans. 2009 1554
21. Z.S. Qian, H. Feng, Z.J. Zhang, W.J. Yang, J. Jin, Q. Miao, L. He, and S.P. Bi Dalton Trans. 2009 521
22. Z.S. Qian, H. Feng, W.J. Yang, Q. Miao, L. He, and S.P. Bi Chem. Commun. 2008 3930
23. Z.S. Qian, H. Feng, L.N. He, W.J. Yang, and S.P. Bi J. Phys. Chem. A 113 2009 5138
24. W.J. Yang, Z.S. Qian, Q. Miao, Y.J. Wang, and S.P. Bi Phys. Chem. Chem. Phys. 11 2009 2396
25. M. Kanzaki J. Ceram. Soc. Jpn. 105 1997 91
26. J.D. Gale, A.L. Rohl, H.R. Watling, and G.M. Parkinson J. Phys. Chem. B 102 1998 10372
27. P. Sipos, G. Hefter, and P.M. May Talanta 70 2006 761
28. P. Sipos, P.M. May, and G. Hefter Dalton Trans. 2006 368
29. J.R. Ferraro, K. Nakamoto, and C.W. Brown Introductory Raman Spectroscopy vol. 1 2003 Elsevier Amsterdam
30. E. Smith, and G. Dent Modern Raman Spectroscopy - A Practical Approach 2005 Wiley New York
31. W.W. Rudolph, and R. Mason J. Solution Chem. 30 2001 527
32. W.W. Rudolph, R. Mason, and C.C. Pye Phys. Chem. Chem. Phys. 2 2000 5030
33. W. Rudolph, and W.E. Steger Z. Phys. Chem. 176 1992 185
34. W. Rudolph, and S. Schönherr Z. Phys. Chem. 172 1991 31
35. W. Rudolph, and S. Schönherr Z. Phys. Chem. 173 1991 167
36. W. Rudolph, and S. Schönherr Z. Phys. Chem. - Leipzig 270 1989 1121
37. Y. Chen, Q.M. Feng, K. Liu, Y.D. Chen, and G.F. Zhang Chem. Phys. Lett. 422 2006 406
38. J.R. Schoonover, S.L.L. Zhang, and C.T. Johnston J. Raman Spectrosc. 34 2003 404
39. C.T. Johnston, S.F. Agnew, J.R. Schoonover, J.W. Kennedy, B. Page, J. Osborn, and R. Corbin Environ. Sci. Technol. 36 2002 2451
40. H. Watling Appl. Spectrosc. 52 1998 250
41. H.R. Watling, S.D. Fleming, W. van Bronswijk, and A.L. Rohl J. Chem. Soc. Dalton Trans. 23 1998 3911
42. L.A. Carreira, V.A. Maroni, J.W. Swaine, and R.C. Plumb J. Chem. Phys. 45 1966 2216
43. E.R. Lippincott, J.A. Psellos, and M.C. Tobin J. Chem. Phys. 20 1952 536
44. T.M.C. Faro, G.P. Thim, and M.S. Skaf J. Chem. Phys. 132 2010 114509
45. J.A. Tossell Am. Mineral. 84 1999 1641
46. L. Guimarães, H.A. de Abreu, and H.A. Duarte Chem. Phys. 333 2007 10
47. H.A. de Abreu, L. Guimaraes, and H.A. Duarte J. Phys. Chem. A 110 2006 7713
48. F.P. Rotzinger Chem. Eur. J. 13 2007 800
49. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 117
50. C.W. Bock, G.D. Markham, A.K. Katz, and J.P. Glusker Inorg. Chem. 42 2003 1538
51. A.J. Sillanpaa, J.T. Paivarinta, M.J. Hotokka, J.B. Rosenholm, and K.E. Laasonen J. Phys. Chem. A 105 2001 10111
52. Z.S. Qian, H. Feng, W.J. Yang, X.Y. Jin, and S.P. Bi Dalton Trans. 2009 8013
53. Z.S. Qian, H. Feng, Z.J. Zhang, W.J. Yang, M. Wang, Y.J. Wang, and S.P. Bi Geochim. Cosmochim. Acta 73 2009 1588
54. Z.S. Qian, H. Feng, W.J. Yang, and S.P. Bi J. Am. Chem. Soc. 130 2008 14402
55. C.W. Bock, G.D. Markham, A.K. Katz, and J.P. Glusker Theor. Chem. Acc. 115 2006 100
56. G.D. Markham, C.W. Bock, and J.P. Glusker J. Phys. Chem. B 106 2002 5118
57. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision D.01 2004 Gaussian, Inc. Wallingford CT
58. W. Koch, and M.C. Holthausen A Chemist's Guide to Density Functional Theory second ed. 2001 Wiley VCH Verlag, GmbH (Copyright ©)
59. C.Y. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
60. Q. Miao, Q. Cao, and S.P. Bi J. Chem. Phys. 121 2004 4650
61. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735
62. L.H.V. Lim, T.S. Hofer, A.B. Pribil, and B.M. Rode J. Phys. Chem. B 113 2009 4372
63. M. Sandstrom, I. Persson, F. Jalilehvand, P. Lindquist-Reis, D. Spangberg, and K. Hermansson J. Synchrotron Radiat. 8 2001 657
64. M.B. Hay, and S.C.B. Myneni J. Phys. Chem. A 112 2008 10595
65. M.A. Marques, M.A.S. Oliveira, and J.R. Rodrigues J. Chem. Soc. Faraday Trans. 86 1990 471
66. I. Diaz-Acosta, J. Baker, W. Cordes, and P. Pulay J. Phys. Chem. A 105 2001 238
67. J. Baker, A.A. Jarzecki, and P. Pulay J. Phys. Chem. A 102 1998 1412
68. G. Rauhut, and P. Pulay J. Am. Chem. Soc. 117 1995 4167
69. D.A. Rozmanov, O.V. Sizova, M.Y. Skripkin, and K.A. Burkov Spectrochim. Acta A 62 2005 92
70. W.W. Rudolph, D. Fischer, M.R. Tomney, and C.C. Pye Phys. Chem. Chem. Phys. 6 2004 5145
71. A.A. Jarzcki, A.D. Anbar, and T.G. Spiro J. Phys. Chem. A 108 2004 2726
72. W.W. Rudolph, and C.C. Pye Phys. Chem. Chem. Phys. 4 2002 4319
73. W.W. Rudolph, C.C. Pye, and G. Irmer J. Raman Spectrosc. 33 2002 177
74. C.C. Pye, and W.W. Rudolph J. Phys. Chem. A 102 1998 9933
75. C.C. Pye, W.W. Rudolph, and R.A. Poirier J. Phys. Chem. 100 1996 601
76. J. Mink, C. Németh, L. Hajba, A. Sandström, and P.L. Goggin J. Mol. Struct. 661 2003 141
77. A. Serr, and R.R. Netz Int. J. Quantum Chem. 106 2006 2960
78. J. Neugebauer, M. Reiher, C. Kind, and B.A. Hess J. Comput. Chem. 23 2002 895
79. H. Cybulski, and J. Sadlej Chem. Phys. 342 2007 163
80. A. Lenz, and L. Ojamäe Chem. Phys. Lett. 418 2006 361
81. J. Sadlej Chem. Phys. Lett. 333 2001 485
82. T. Uchino, and T. Yoko Phys. Chem. Chem. Phys. 1 1999 3473