Theoretical study on the dimerization of Si(OH)4 in aqueous solution and its dependence on temperature and dielectric constant

Geochimica et Cosmochimica Acta

Volumn 69, Issue 2, 2005, Pages 283-291

  Tossell, J A ^a  

^a Bldg 142   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; HYDROGEOCHEMISTRY; POLYMORPHISM; SILICATE; SILICIC ACID; THEORETICAL STUDY;

EID: 13144288175     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2004.06.042     Document Type: Article

References (63)

1. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys 98 1993 5648-5652
2. R. Car M. Parrinello Unified approach for molecular-dynamics and density-functional theory Phys. Rev. Lett 55 1985 2471-2474
3. 29Si NMR study of silica species in dilute aqueous solution Geochim. Cosmochim. Acta 46 1982 1317-1320
4. C.R.A. Catlow D.S. Coombes B. Slater D.W. Lewis J.C.G. Pereira Modeling nucleation and growth in zeolites (eds. S.M. Auerbach K.A. Carrado P.K. Dutta) Handbook of Zeolite Science and Technology 2003 Marcel Dekker 91-127
5. D. Clabo Jr. W.D. Allen R.B. Remington Y. Yamaguchi H.F. Schaefer III A systematic study of molecular vibrational anharmonicity and vibration-rotation interacton by self-consistent field higher derivative methods. Asymmetric top molecules Chem. Phys 123 1988 187-239
6. D.A. Crerar E.V. Axtmann R.C. Axtmann Growth and ripening of silica polymers in aqueous solutions Geochim. Cosmochim. Acta 45 1981 1259-1266
7. L.A. Curtiss K. Raghavachari J.A. Pople Gaussian-2 theory using reduced Moller-Plesset orders J. Chem. Phys 98 1993 1293-1298
8. M. Cypryk Y. Apeloig Mechanism of the acid-catalyzed Si-O bond cleavage in siloxanes and siloxanols. A theoretical study Organomet 21 2002 2165-2175
9. + on silicate polymers Geochim. Cosmochim. Acta 44 1980 1627-1642
10. G.E. Ewing Spectroscopic studies of molecular motion in liquids Acc. Chem. Res 2 1969 168-174
11. A.R. Felmy H. Cho J.R. Rustad M.J. Mason An aqueous thermocynamic model for polymerized silica species to high ionic strength J. Solut. Chem 30 2001 509-525
12. R.J. Field E.W. Olson Surface-treatment chemistry in the manufacture of aerogels: Computational modeling of cyclic and linear siloxanes J. Non-Cryst. Solids 285 2001 194-201
13. S. Fouquet B. Tagirov J. Schott J.C. Harrichoury J. Escalier Experimental determination of the stability of aluminum-borate complexes in hydrothermal solutions (abstract) Goldschmidt Conf. Abstr A241 2002
14. M.J. Frisch G.W. Trucks H.B. Schlegel G.E. Sciueria M.A. Robb J.R. Cheeseman V.G. Zakrzewski J.A. Montgomery R.E. Stratmann J.C. Burant S. Dapprich J.M. Millam A.D. Daniels K.N. Kudin M.C. Strain O. Farkas J. Tomasi V. Barone M. Cossi R. Cammi B. Mennucci C. Pomelli C. Adamo S. Clifford J. Ochterski G.A. Petersson P.Y. Ayala Q. Cui K. Morokuma D.K. Malick A.D. Rabuck K. Raghavachari J.B. Foresman J. Cioslowski J.V. Ortiz B.B. Stefanov G. Liu A. Liashenko P. Piskorz I. Komaromi R. Gomperts R.L. Martin D.J. Fox T. Keith M.A. Al-Laham C.Y. Peng A. Nanayakkara C. Gonzalez M. Challacombe P.M.W. Gill B.G. Johnson W. Chen M.W. Wong J.L. Andres M. Head-Gordon E.S. Replogle J.A. Pople GAUSSIAN 98, Rev. A. 9.3 1998 Gaussian, Inc Pittsburgh, PA
15. R. Gout G.S. Pokrovski J. Schott A. Zwick Raman spectrsocopic study of aluminum silicate complexes at 20°C in basic solutions J. Solut. Chem 29 2000 1173-1186
16. K. Hamada H. Morishita Raman, infrared and H1-NMR spectra of hexamethyldisiloxane and hexamethyldisilazane Spectros. Lett 16 1983 717-729
17. R.K. Harris C.T.G. Knight W.E. Hull Nature of species present in an aqueous solution of potassium silicate J. Am. Chem. Soc 103 1981 1577-1578
18. M. Head-Gordon J.A. Pople M.J. Frisch MP2 energy evaluation by direct methods Chem. Phys. Lett 153 1988 503-506
19. W.J. Hehre L. Radom P.V.R. Schleyer J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley
20. 4: Ab initio molecular orbital calculation J. Phys. Chem 90 1986 5661-5665
21. 4 J. Phys. Chem 91 1987 1395-1396
22. 4 J. Phys. Chem. A 107 2003 8705-8713
23. F. Jensen Introduction to Computational Chemistry 1999 Wiley
24. S.E. Johnson J.A. Deiters R.O. Day R.R. Holmes Novel hydrolysis pathways of dimesityldifluorosilane via an anionic five-coordinated silicate and a hydrogen-bonded bisilonate. Model intermediates in the sol-gel process J. Am. Chem. Soc 111 1989 3250-3258
25. A. Klamt G. Schüürmann COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient J. Chem. Soc. Perkin Trans 2 1993 799-805
26. S. Krishnamurty T. Heine A. Goursot Influence of dynamics on the structure and NMR chemical shift of a zeolite precursor J. Phys. Chem. B 107 2003 5728-5732
27. T. Kudo M.S. Gordon Theoretical studies of the mechanism for the synthesis of silsesquioxanes. 1. Hydrolysis and initial condensation J. Am. Chem. Soc 120 1998 11432-11438
28. A.C. Lasaga G.V. Gibbs Applications of quantum mechanical potential surfaces to mineral physics calculations Phys. Chem. Mineral 14 1987 107-117
29. C. Lee W. Yang R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 1988 785-789
30. B.O. Leung D.L. Read D.A. Armstrong A. Rauk Entropies in solution from entropies in the gas phase J. Phys. Chem. A 108 2004 2720-2725
31. - at supercritical conditions predicted by ab initio/classical free energy perturbation J. Phys. Chem. B 107 2003 9505-9513
32. H. Luo S.C. Tucker A continuum solvation model including electrostriction: Applications to the anisole hydrolysis reaction in supercritical water J. Phys. Chem 100 1996 11165-11174
33. R.H. Meinhold H.P. Rothbaum R.H. Newman Polymerization of supersaturated silica solutions monitored by silicon-29 nuclear magnetic resonance J. Colloid. Interfac. Sci 108 1985 234-236
34. 29 Si NMR chemical shifts of silicate species: Ab initio study of environment and structure effects J. Am. Chem. Soc 118 1996 13015-13020
35. R.C. Newton C.E. Manning Activity coefficient and polymerization of aqueous silica based on high-PT solubility measurements (abstract) Goldschmidt Conf. Abst A551 2002
36. 2-buffering mineral assemblages Contr. Mineral. Petrol 146 2003 135-143
37. M. O'Keefe G.V. Gibbs Defects in amorphous silica; Ab initio MO calculations J. Chem. Phys 81 1984 876-882
38. M.L. Page W.P. Jencks Entropic contributions to rate accelerations in enzymic and intramolecular reactions and the chelate effect Proc. Natl. Acad. Sci. USA 68 1971 1678-1683
39. A. Pasquarello R. Car Identification of Raman defect lines as signatures of ring structures in vitreous silica Phys. Rev. Lett 80 1998 5145-5147
40. K.S. Pitzer Dielectric constant of water at very high temperature and Pressure Proc. Natl. Acad. Sci.USA 80 1983 4574-4576
41. J.A. Pople M. Head-Gordon K. Raghavachari Quadratic configuration interaction. A general technique for determining electron correlation energies J. Chem. Phys 87 1987 5968-5975
42. J.A. Pople A.P. Scott M.W. Wong L. Radom Scaling factors for obtaining vibrational frequencies and zero-point energies from HF/6-31G* and MP2/6-31G* harmonic frequencies Isr. J. Chem 33 1993 345-350
43. P. Richet A. Whittington F. Holtz H. Behrebns S. Ohlhorst M. Wilke Water and the density of silicate glasses Contrib. Mineral. Petrol 138 2000 337-347
44. J.R. Rustad B.P. Hay A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials Geochim. Cosmochim. Acta 59 1995 1251-1257
45. M.W. Schmidt K.K. Baldridge J.A. Boatz S.T. Elbert M.S. Gordon J.H. Jensen S. Koseki N. Matsunag K.A. Nguyen S.J. Su T.L. Windus M. Dupuis J.A. Mongomery General atomic and molecular electronic structure system J. Comput. Chem 14 1993 1347-1363
46. D.L. Severance W.L. Jorgensen Claisen rearrangement of allyl vinyl ether: Computer simulations of effects of hydration and multiple-reactant conformers (eds. C.J. Cramer D.G. Truhlar) Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems 1994 243-259. Symposium Series 568. ACS
47. S. Sjoberg Silica in aqueous environments J. Non-Cryst. Solids 196 1996 51-57
48. W.J. Stevens M. Krauss H. Basch P.G. Jansen Relativistic compact effective core potentials and efficient, shared-exponent basis sets for the third-, fourth- and fifth-row atoms Can. J. Chem 70 1992 612-630
49. A. Stirling Raman intensities from Kohn-Sham calculations J. Chem. Phys 104 1996 1254-1262
50. J.M. Stubbs D. Marx Glycosidic bond formation in aqueous solution: On the oxocarbenium intermediate J. Am. Chem. Soc 125 2003 10960-10962
51. J.A. Tossell Calculation of the energetics for the oxidation of Sb(III) sulfides by elemental S and polysulfides in aqueous solution Geochim. Cosmochim. Acta 67 2003 3347-3354
52. J.A. Tossell N. Sahai Calculating the acidity of silanol and related oxyacids in aqueous solution Geochim. Cosmochim. Acta 64 2000 4097-4113
53. T.N. Truong E.V. Stefanovich A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity Chem. Phys. Lett 240 1995 253-260
54. A.C.T. Van Duin A. Strachan S. Stewman Q. Zhang X. Xu W.A. Goddard III ReaxFFSiO reactive force field for silicon and silicon oxide systems J. Phys. Chem. A 107 2003 3803-3811
55. D.D. Wagman W.H. Evans V.B. Parker R.H. Schumm I. Halow S.M. Bailey K.L. Churney R.L. Nuttall The NBS Tables of Chemical Thermodynamic Properties: Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units. 1982 Publisher: ACS and AIP for NBS
56. J.V. Walther H.C. Helgeson Calculation of the thermodynamic properties of aqueous silica and the solubility of quartz and its polymorphs at high pressures and temperatures Am. J. Sci 277 1977 1315-1351
57. 4) J. Chem. Phys 112 2000 1353-1366
58. E. Wasserman B. Wood J. Brodholt Molecular dynamics study of the dielectric constant of water under high pressure and temperature conditions Ber. Bunsenges. Phys. Chem 98 1994 906-911
59. M.W. Wong Vibrational frequency prediction using density functional theory Chem. Phys. Lett 256 1996 391-399
60. - catalysis Geochim. Cosmochim. Acta 60 1996 2283-2295
61. Y.G. Zhang J.D. Frantz Enstatite-forsterite-water equilibria at elevated temperatures and pressures Am. Mineral 85 2000 918-925
62. N. Zotov H. Keppler In-situ Raman spectra of dissolved silica species in aqueous fluids to 900°C and 14 kbar Am. Mineral 85 2000 600-604
63. J.A. Pople A.P. Scott M.W. Wong L. Radom Scaling factors for obtaining vibrational frequencies and zero-point energies from HF/6-31G* and MP2/6-31G* harmonic frequencies Isr. J. Chem 33 1993 345-350