Role of nuclear volume in driving equilibrium stable isotope fractionation of mercury, thallium, and other very heavy elements

Geochimica et Cosmochimica Acta

Volumn 71, Issue 9, 2007, Pages 2170-2189

  Schauble, Edwin A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON DENSITY; EQUILIBRIUM; ISOTOPIC FRACTIONATION; MERCURY (ELEMENT); STABLE ISOTOPE; THALLIUM;

EID: 34147131210     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2007.02.004     Document Type: Article

References (89)

1. Anbar A.D. Iron stable isotopes: beyond biosignatures. Earth Plan. Sci. Lett. 217 (2004) 223-236
2. 2 +: implications for iron stable isotope geochemistry. Geochim. Cosmochim. Acta 69 (2005) 825-837
3. Angeli I. A consistent set of nuclear rms charge radii: properties of the radius surface R(N,Z). Atom. Data Nucl. Data Tables 87 (2004) 185-296
4. Aufmuth P., and Wöbker E. Parametric analysis and ab initio calculation of isotope shifts in Rhenium I. Z. Phys. D 2 (1986) 131-135
5. Aufmuth P., Heilig K., and Steudel A. Changes in mean-square nuclear charge radii from optical isotope shifts. Atom. Data Nucl. Data Tables 37 (1987) 455-490
6. 2, and HgBrCl. J. Chem. Phys. 119 (2003) 12271-12278
7. Barling J., Arnold G.L., and Anbar A.D. Natural mass-dependent variations in the isotopic composition of molybdenum. Earth Plan. Sci. Lett. 193 (2001) 447-457
8. Batley G.E., and Florence T.M. Determination of thallium in natural waters by anodic-stripping voltammetry. J. Electroanalyt. Chem. 61 (1975) 205-211
9. Beard B.L., and Johnson C.M. High precision iron isotope measurements of terrestrial and lunar materials. Geochim. Cosmochim. Acta 63 (1999) 1653-1660
10. Bentham P.B., Romak C.G., and Shurvell H.F. A Raman spectroscopic study of the equilibrium in aqueous solutions of Hg(II) chloride. Can. J. Chem. 63 (1985) 2303-2307
11. Bigeleisen J. Nuclear size and shape effects in chemical reactions. Isotope chemistry of heavy elements. J. Am. Chem. Soc. 118 (1996) 3676-3680
12. Bigeleisen J. Temperature dependence of the isotope chemistry of the heavy elements. Proc. Natl. Acad. Sci. USA 93 (1996) 9393-9396
13. Bigeleisen J. Second-order correction to the Bigeleisen-Mayer equation due to the nuclear field shift. Proc. Natl. Acad. Sci. USA 95 (1998) 4808-4809
14. Bigeleisen J., and Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 15 (1947) 261-267
15. Blixt J., Glaser J., Mink J., Persson I., Persson P., and Sandstöm M. Structure of thallium(III) chloride, bromide, and cyanide complexes in aqueous solution. J. Am. Chem. Soc. 117 (1995) 5089-5104
16. Bouazza S., Guern Y., and Bauche J. Isotope shift and hyperfine-structure in low-lying levels of Pb-II. J. Phys. B At. Mol. Opt. Phys. 19 (1986) 1881-1889
17. Buch P., Nellessen J., and Ertmer W. Laser spectroscopic studies of 6pNs, 6pNd, and 6pNg Rydberg states of lead. Physica Scripta 38 (1988) 664-669
18. Deyanov R.Z., Petrov K.P., Ugarov V.V., Shchedrin B.M., and Rambidi N.G. Automatic background subtraction in gas electron diffraction: the covariance matrix in least-squares structure-parameter analysis. J. Struct. Chem. 26 (1985) 698-703
19. + system. J. Mol. Spectrosc. 224 (2004) 18-26
20. Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90 (1989) 1007-1023
21. Dyall K.G. Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4p, 5p, and 6p elements. Theor. Chem. Acc. 99 (1998) 366-371
22. Dyall K.G. Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4p, 5p, and 6p elements (Theor Chem Acc (1998) 99, 366-371): addendum. Theor. Chem. Acc. 108 (2002) 365
23. Dyall K.G. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg. Theor. Chem. Acc. 112 (2004) 403-409
24. Dyall, K.G., 2006. 4d-block triple-zeta basis set archive. http://dirac.chem.sdu.dk.
25. Dyall K.G., Grant I.P., Johnson C.T., Parpia F.A., and Plummer E.P. GRASP: a general-purpose relativistic atomic structure program. Comput. Phys. Commun. 55 (1989) 425-426
26. Faegri Jr. K. Relativistic Gaussian basis sets for the elements K-Uuo. Theor. Chem. Account. 105 (2001) 252-258
27. Figgen D., Rauhut G., Dolg M., and Stoll H. Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data. Chem. Phys. 311 (2005) 227-244
28. Fischer C.F. The MCHF atomic-structure package. Comput. Phys. Commun. 128 (2000) 635-636
29. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A., 2004. Gaussian 03, Revision C.02. Gaussian, Inc., Wallingford CT.
30. Givan A., and Loewenschuss A. The infrared and Raman spectra of matrix isolated binary and mixed mercury halides. J. Chem. Phys. 64 (1976) 1967-1972
31. Givan A., and Loewenschuss A. The infrared and Raman spectra of matrix isolated binary and mixed mercury halides. II. Extension to low frequencies. J. Chem. Phys. 65 (1976) 1851-1853
32. Glaser J., and Johansson G. On the structures of the hydrated thallium(III) ion and its bromide complexes in aqueous solution. Acta Chemica Scandinavica A 36 (1982) 125-135
33. Goggin P.L., Kemeny G., and Mink J. Infrared, Raman and force field studies of methyl- and perdeuteromethyl-mercury(II) halides. J. Chem. Soc. Farad. Trans. II 72 (1976) 1025-1035
34. Gordy W., and Sheridan J. Microwave spectra and structures of methyl mercury chloride and bromide. J. Chem. Phys. 22 (1954) 92-95
35. Gregg A.H., Hampson G.C., Jenkins G.I., Jones P.L.F., and Sutton L.E. The electron diffraction investigation of some inorganic halides. Trans. Farad. Soc. 33 (1937) 852-874
36. 1 in the Pt I spectrum. Physica C. 98 (1980) 222-228
37. Gutowsky H.S. The infra-red and Raman spectra of dimethyl mercury and dimethyl zinc. J. Chem. Phys. 17 (1949) 128-138
38. Herlinger A.W. Laser Raman spectra of crystalline chloromercurate(II) complexes. Spectrosc. Lett. 8 (1975) 787-797
39. House D.A., Robinson W.T., and McKee V. Chloromercury(II) anions. Coord. Chem. Rev. 135/136 (1994) 533-586
40. Janz G.J., and James D.W. Vibrational spectra of molten halides of mercury. II. Trichloro- and tetrachloromercurate ions. J. Chem. Phys. 38 (1963) 905-909
41. Jensen, H.J.Aa., Saue, T., Visscher, L., Bakken, V., Eliav, E., Enevoldsen, T., Fleig, T., Fossgaard, O., Helgaker, T., Laerdahl, J., Larsen, C.V., Norman, P., Olsen, J., Pernpointner, M., Pedersen, J.K., Ruud, K., Salek, P., van Stralen, J.N.P., Thyssen, J., Visser, O., Winther, T., 2004. Dirac, a relativistic ab initio electronic structure program, Release DIRAC04. http://dirac.chem.sdu.dk.
42. Johansson S., Kalus G., Brage T., Leckrone D.S., and Wahlgren G.M. Hyperfine structure and isotope shift in Tl II with astrophysical applications. Astrophys. J. 462 (1996) 943-947
43. Kashiwabara K., Konaka S., and Kimura M. Electron diffraction investigation of gaseous mercury(II) chloride. Bull. Chem. Soc. Jpn. 46 (1973) 410-413
44. Kashiwabara K., Konaka S., and Kimura M. Electron-diffraction study of dimethylmercury. Bull. Chem. Soc. Jpn. 46 (1973) 407-409
45. King W.H. Isotope shifts in atomic spectra (1984), Plenum Press, New York
46. Klemperer W., and Lindeman L. Infrared spectrum of mercuric chloride and bromide. J. Chem. Phys. 25 (1956) 397-399
47. 195Au. Z. Phys. A 309 (1983) 187-192
48. Knyazev D.A., and Myasoedov N.F. Specific effects of heavy nuclei in chemical equilibrium. Sep. Sci. Technol. 36 (2001) 1677-1696
49. Knyazev D.A., Semin G.K., and Bochkarev A.V. Nuclear quadrupole contribution to the equilibrium isotope effect. Polyhedron 18 (1999) 2579-2582
50. Kröger S., Basar G., Baier A., and Guthöhrlein G.H. Hyperfine structure and isotope shift of Osmium I. Physica Scripta 65 (2002) 56-68
51. Lee A.G. The coordination chemistry of thallium(I). Coord. Chem. Rev. 8 (1972) 289-349
52. Lin T.S., and Nriagu J. Thallium speciation in the Great Lakes. Environ. Sci. Technol. 33 (1999) 3394-3397
53. Loebich O., and Steudel A. Über die Hyperfeinstruktur der verboten Hg II-Linie gl 2815 Å und die Isotopieverschiebungskonstanten des Quecksilbers (Translated title: On the hyperfine structure of the forbidden 2815 Å line in Hg II and the isotope shift constants of mercury). Z. Phys. 166 (1962) 56-61
54. 199Hg NMR study. Magn. Reson. Chem. 43 (2005) 835-842
55. Malt'sev A.A., Selivanov G.K., Yampolsky V.I., and Zavalishin N.I. Far infrared absorption spectra of mercury dihalide vapors. Nature Phys. Sci. 231 (1971) 157-158
56. Metz B., Schweizer M., Stoll H., Dolg M., and Liu W. A small-core multiconfiguration Dirac-Hartree-Fock adjusted pseudopotential for Tl-applications to TlX (X = F, Cl, Br, I). Theor. Chem. Acc. 104 (2000) 22-28
57. Mink J., Németh Cs., Hajba L., Sandström M., and Goggin P.L. Infrared and Raman spectroscopic and theoretical studies of hexaaqua metal ions in aqueous solution. J. Mol. Struct. (2003) 141-151
58. Mioduski T. Comment to the Bigeleisen's theory of isotope chemistry of the heavy elements. Comments Inorg. Chem. 21 (1999) 175-196
59. Miyabe M., Oba M., and Wakaida I. Isotope shift measurement for high-lying energy levels of atomic uranium by resonance ionization mass spectrometry. J. Phys. Soc. Jpn. 70 (2001) 1315-1320
60. Morel F.M.M., Kraepiel A.M.L., and Amyot M. The chemical cycle and bioaccumulation of mercury. Annu. Rev. Ecol. Syst. 29 (1998) 543-566
61. Nielsen S.G., Rehkämper M., Porcelli D., Andersson P., Halliday A.N., Swarzenski P.W., Latkoczy C., and Günther D. Thallium isotope composition of the upper continental crust and rivers-and investigation of the continental sources of dissolved marine thallium. Geochim. Cosmochim. Acta 69 (2005) 2007-2019
62. Nielsen S.G., Rehkämper M., Teagle D.A.H., Butterfield D.A., Alt J.C., and Halliday A.N. Hydrothermal fluxes calculated from the isotopic mass balance of thallium in the ocean crust. Earth Plan. Sci. Lett. 251 (2006) 120-133
63. Persson I., Sandström M., and Goggin P.L. On the coordinating properties of some solvents. A vibrational spectroscopic study of mercury(II) halides and antimony(V) chloride in solution; new concepts for Lewis basicity scales of solvents. Inorg. Chim. Acta 129 (1987) 183-197
64. Persson I., Jalilehvand F., and Sandröm M. Structure of the solvated thallium(I) ion in aqueous, dimethyl sulfoxide, N,N'-dimethylpropyleneurea, and N,N′-dimethylthioformamide solution. Inorg. Chem. 41 (2002) 192-197
65. Peterson K.A. Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements. J. Chem. Phys. 119 (2003) 11099-11112
66. Peterson K.A., and Puzzarini C. Systematically converged basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements. Theor. Chem. Acc. 114 (2005) 283-296
67. Pulay P. Improved SCF convergence acceleration. J. Comput. Chem. 3 (1982) 556-560
68. Rao K.S., Stoicheff B.P., and Turner R. High resolution Raman spectroscopy of gases. Can. J. Phys. 38 (1960) 1516-1525
69. Rehkämper M., Frank M., Hein J.R., Porcelli D., Halliday A., Ingri J., and Liebetrau V. Thallium isotope variations in seawater and hydrogenetic, diagenetic, and hydrothermal ferromanganese deposits. Earth Plan. Sci. Lett. 197 (2002) 65-81
70. Rehkämper M., Frank M., Hein J.R., and Halliday A. Cenozoic marine geochemistry of thallium deduced from isotopic studies of ferromanganese crusts and pelagic sediments. Earth Plan. Sci. Lett. 219 (2004) 77-91
71. Sandström M. An X-ray diffraction and Raman study of mercury(II) chloride complexes in aqueous solution. Evidence for the formation of polynuclear complexes. Acta Chem. Scand. A 31 (1977) 141-150
72. Sandström M., Persson I., and Ahrland S. One the coordination around mercury(II), cadmium(II), and zinc(II) in dimethly sulfoxide and aqueous solutions. An X-ray diffraction, Raman and infrared investigation. Acta Chemica Scandinavica A 32 (1978) 607-625
73. Sawatzky G., and Winkler R. Isotope shift and hyperfine structure in the iridium I spectrum. Z. Phys. D. 14 (1989) 9-15
74. Schauble E.A., Rossman G.R., and Taylor Jr. H.P. Theoretical estimates of equilibrium Fe-isotope fractionations from vibrational spectroscopy. Geochim. Cosmochim. Acta 65 (2001) 2487-2497
75. Schauble E.A., Rossman G.R., and Taylor Jr. H.P. Theoretical estimates of equilibrium chlorine-isotope fractionations. Geochim. Cosmochim. Acta 67 (2003) 3267-3281
76. Schauble E.A., Rossman G.R., and Taylor Jr. H.P. Theoretical estimates of equilibrium chromium-isotope fractionations. Chem. Geol. 205 (2004) 99-114
77. Smith C.N., Kesler S.E., Klaue B., and Blum J.D. Mercury isotope fractionation in fossil hydrothermal systems. Geology 33 (2005) 825-828
78. Tossell J.A. Theoretical study of the photodecomposition of methyl Hg complexes. J. Phys. Chem. A 102 (1998) 3587-3591
79. Twining B.S., Twiss M.R., and Fisher N.S. Oxidation of thallium by freshwater plankton communities. Environ. Sci. Technol. 37 (2003) 2720-2726
80. Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. (1947) 562-581
81. Visscher L. The Dirac equation in quantum chemistry: strategies to overcome the current computational problems. J. Comput. Chem. 23 (2002) 759-766
82. Visscher L., and Dyall K.G. Dirac-Fock atomic electronic structure calculations using differenct nuclear charge distributions. Atom. Data Nucl. Data Tables 67 (1997) 207-224
83. 9 - cluster. J. Chem. Phys. 96 (1992) 2910-2919
84. Waters D.N., and Kantarci Z. Solvent-solute interactions in solutions of mercury(II) halides and halogeno-complexes in aprotic donor solvents. J. Raman Spectrosc. 6 (1977) 251-256
85. 2 for heavy atoms. Phys. Rev. 176 (1968) 58-63
86. Wilson A.K., Woon D.E., Peterson K.A., and Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton. J. Chem. Phys. 110 (1999) 7667-7676
87. Woon D.E., and Dunning Jr. T.H. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 98 (1993) 1358-1371
88. Xie Q., Liu S., Evans D., Dillon P., and Hintelmann H. High precision Hg isotope analysis of environmental samples using gold trap-MC-ICP-MS. J. Anal. At. Spectrom. 20 (2005) 515-522
89. Young E.Y., Galy A., and Nagahara H. Kinetic and equilibrium mass-dependent isotope fractionation laws in nature and their geochemical and cosmochemical consequence. Geochim. Cosmochim. Acta 66 (2002) 1095-1104