Calculating the partitioning of the isotopes of Mo between oxidic and sulfidic species in aqueous solution

Geochimica et Cosmochimica Acta

Volumn 69, Issue 12, 2005, Pages 2981-2993

  Tossell, J A ^a  

^a University of Maryland   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; ISOTOPIC FRACTIONATION; MOLYBDENUM;

EID: 21144440861     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2005.01.016     Document Type: Article

References (67)

1. D. Andrae U. Haussermann M. Dolg H. Stoll and H. Preuss Energy-adjusted ab initio pseudopotentials for the second and third row transition elements Theor. Chim. Acta 77 1990 123-141
2. W.R. Angus C.R. Bailey J.B. Hale C.K. Ingold A.H. Leckie C.G. Raisin J.W. Thompson and C.L. Wilson Structure of benzene. Part VIII. Assignment of vibration frequencies of benzene and hexadeuterobenzene J. Chem. Soc. 1936 971-987
3. 2+; Implications for iron stable isotope geochemistry Geochim. Cosmochim. Acta 2005 in press
4. G.L. Arnold A.D. Anbar J. Barling and T.W. Lyons Molybdenum isotope evidence for widespread anoxia in mid-proterozoic oceans Science 304 2004 87-90
5. P.Y. Ayala and H.B. Schlegel Identification and treatment of internal rotation in normal mode vibrational analysis J. Chem. Phys. 108 1998 2314-2325
6. J. Barling G.L. Arnold and A.D. Anbar Natural mass-dependent variations in the isotopic composition of molybdenum Earth Planet. Sci. Lett. 193 2001 447-457
7. J. Barling and A.D. Anbar Molybdenum isotope fractionation during adsorption by manganese oxides Earth Planet. Sci. Lett. 217 2004 315-329
8. R. Bauernschmitt and R. Ahlrichs Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Chem. Phys. Lett. 256 1996 454-464
9. 2 J. Raman Spectrosc. 4 1976 313-322
10. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648-5652
11. J. Bigeleisen and M.G. Mayer Calculation of equilibrium constants for isotopic exchange reactions J. Chem. Phys. 15 1947 261-267
12. B.M. Bode and M.S. Gordon MacMOLPLT: A graphical user interface for GAMESS J. Molec. Graph. Modell. 16 1998 13319
13. 4- Inorg. Chem. 41 2002 3500-3507
14. I.D. Brown and D. Altermatt Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database Acta Cryst. B. 41 1985 244-247
15. J.E. Brule Y.T. Hayden K.P. Callahan and J.O. Edwards Equilibrium and rate constants for mononuclear oxothiomolybdate interconversions Gazz. Chim. Ital. 118 1988 93-99
16. 2O. J. Chem. Phys. 41 1964 215-225
17. A. Carrington and M.C.R. Symons Structure and reactivity of the oxyanions of transition metals Chem. Rev. 63 1963 443-460
18. T. Chacko D.R. Cole and J. Horita Equilibrium oxygen, hydrogen and carbon isotope fractionation factors applicable to geologic systems ed. J.W. Valley and D.R. Cole In Rev. Mineral. Geochem, Stable Isotope Geochemistry vol. 43 2001 1-81
19. D.A. Clabo Jr. W.D. Allen R.B. Remington Y. Yamaguchi and H.F. Schaefer III A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules Chem. Phys. 123 1988 187-239
20. J. Crusius S. Calvert T. Pedersen and D. Sage Rhenium and molybdenum enrichments in sediments as indicators of oxic, suboxic and sulfidic conditions of deposition Earth Planet. Sci. Lett. 145 1996 65-78
21. J.J. Cruywagen Protonation, oligomerizatioon and condensation reactions of vanadate(V), molybdate(VI) and tungstate(VI) Adv. Inorg. Chem. 49 2000 127-182
22. J.J. Cruywagen and J.B.B. Heyns Spectrophotometric determination of the thermodynamic parameters for the first two protonation reaction of molybdate J. Chem. Educ. 66 1989 861-863
23. J.J. Cruywagen and J.B.B. Heyns Molybdenum (VI) equilibria at high perchloric acid concentration Polyhed. 19 2000 907-911
24. A.L.L. East and L. Radom Ab initio statistical thermodynamical models for the computation of third-law entropies J. Chem. Phys. 106 1997 6655-6674
25. B.E. Erickson and G.R. Helz Molybdenum (VI) speciation in sulfidic waters: Stability and lability of thiomolybdates Geochim. Cosmochim. Acta 64 2000 1149-1158
26. 4 from ab initio calculations Geochim. Cosmochim. Acta 68 2004 949-958
27. J.B. Foresman M. Head-Gordon J.A. Pople and M.J. Frisch Toward a systematic molecular orbital theory for excited states J. Phys. Chem. 96 1992 135-149
28. M.J. Frisch G.W. Trucks H.B. Schlegel G.E. Scuseria 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 and J.A. Pople GAUSSIAN 98, Rev. A. 9.3 1998 Gaussian, Inc Pittsburgh, PA
29. N.A. Harris A systematic theoretical study of harmonic vibrational frequencies and deutermium isotope fractionation factors for small molecules J. Phys. Chem. 99 1995 14689-14699
30. M. Head-Gordon J.A. Pople and M.J. Frisch MP2 energyevaluation by direct methods Chem. Phys. Lett. 153 1988 503-506
31. W.J. Hehre L. Radom P.v.R. Schleyer and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley pp 252-258
32. G.R. Helz C.V. Miller J.M. Charnock J.F.W. Mosselmans R.A.D. Pattrick C.D. Garner and D.J. Vaughan Mechanism of molybdenum removal from the sea and its concentration in black shales EXAFS evidence Geochim. Cosmochim. Acta 60 1996 3631-3642
33. 2+ structure and vibrations; Implications for isotope fractionation J. Phys. Chem. A 108 2004 2726-2732
34. F. Jensen Introduction to Computational Chemistry 1999 Wiley NewYork
35. T. Kuhn B.C. Bostick A. Koschinsky P. Halbach and S. Fendorf Enirchment of Mo in hydrothermal Mn precipitates: Possible Mo sources, formation process and phase associations Chem. Geol. 199 2003 29-43
36. C. Lee W. Yang and 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
37. B. Liang and L. Andrews Infrared spectra and density functional theory calculations of group 6 transition metal sulfides in solid argon J. Phys. Chem. A 106 2002 6945-6951
38. D. McQuarrie Statistical Thermodynamics 1973 Harpers
39. n- (M=Mo, W, Re). XANES spectra and SCF-Xα-SW calculations Chem. Phys. Lett. 225 1994 359-363
40. - Ber. Bunsengesell. Phys. Chem. 71 1967 182-189
41. 2- J. Chem. Phys. 93 1990 1865-1875
42. + (x=1-3; y=1-9) oxide clusters Chem. Phys. Lett. 372 2003 650-658
43. T. Ozeki H. Kihara and S. Ikeda Study of the equilibria in 0.03 mM molybdate acidic aqueous solutions by factor analysis applied to ultraviolet spectra Anal. Chem. 60 1988 2055-2059
44. T. Ozeki H. Adachi and S. Ikeda Estimation of the dissolved structures and condensation reactivities of mononuclear molybdenum (VI) species in solution using the UV-vis absorption spectra and molecular orbital calculation DV-Xα Bull. Chem. Soc. Jpn. 69 1996 619-625
45. J.A. Pople A.P. Scott M.W. Wong and 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
46. K.U. Rempel A.A. Migdisov and A.E. Williams-Jones The solubility of molybdenum in water vapour at elevated temperatures and presssures Geochim. Cosmochim. Acta 66 2004 A291 (abstract)
47. E. Schauble G.R. Rossman and H.P. Taylor Jr. Theoretical estimates of equilibrium chromium-isotope fractionations Chem. Geol. 205 2004 99-114
48. 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 and J.A. Mongomery General atomic and molecular electronic structure system J. Comput. Chem. 14 1993 1347-1363
49. A.P. Scott and L. Radom Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory and semiempirical scale factors J. Phys. Chem. 100 1996 16502-16513
50. G.E. Scuseria and H.F. Schaefer III An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations J. Chem. Phys. 89 1988 7382-7387
51. C. Siebert T.F. Nagler F. von Blanckenburg and J.D. Kramers Molybdenum isotope records as a potential new proxy for paleoceanography Earth Planet. Sci. Lett. 211 2003 159-171
52. W.J. Stevens M. Krauss H. Basch and 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
53. R.E. Stratmann G.E. Scuseria and M.J. Frisch An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules J. Chem. Phys. 109 1998 8218-8224
54. 16O ratios in coexisting minerals of igneous and metamorphic rocks. Part. I. Principles and experimental results GSA Bull. 73 1962 461-480
55. 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
56. J.A. Tossell Calculation of the visible-UV absorption spectra of hydrogen sulfide, bisulfide, polysulfides and As and Sb sulfides, in aqueous solution Geochem. Trans. 4 2004 28-33
57. J.A. Tossell Calculation of the spectra and stability of Mo and Reoxysulfides in aqueous solution Geochim. Cosmochim. Acta 2005 in press.
58. T.N. Truong and 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
59. H.C. Urey The thermodynamic properties of isotopic substances J.Chem. Soc. 1947 562-581
60. T.P. Vorlicek and G.R. Helz Catalysis by mineral surfaces. Implications for Mo geochemistry in anoxic environments Geochim. Cosmochim. Acta 66 2002 3679-3692
61. T.P. Vorlicek M.D. Kahn Y. Kasuya and G.R. Helz Capture of molybdenum in pyrite-forming sediments: Role of ligand-induced reduction by polysulfides Geochim. Cosmochim. Acta 68 2004 547-556
62. 4 J. Chem. Phys. 1973 5063-5067
63. M. Wille Th.F. Nagler and J.D. Kramers Mo isotope fractionation in the marine environment: Theoretical considerations Geochim. Cosmochim. Acta 68 2004 A353 (abstract)
64. E.B. Wilson Jr. J.C. Decius and P.C. Cross Molecular Vibrations: The theory of infrared and Raman vibrational structure 1955 reprinted by Dover, 1980
65. K. Yokoi N. Matsubayashi T. Miyanaga I. Watanabe and S. Ikeda Studies on the structure of molybdenum (VI) in acidic solution by xanes and exafs Polyhedron 12 1993 911-914
66. n- (M=Mo,Tc,Ru; W, Re, Os). A quantum chemical study Inorg. Chem. 38 1999 6101-6105
67. - molecular anions in solid neon J. Chem. Phys. 111 1999 4230-4238