Theoretical estimates of equilibrium chlorine-isotope fractionations

Geochimica et Cosmochimica Acta

Volumn 67, Issue 17, 2003, Pages 3267-3281

  Schauble, Edwin A ^a   Rossman, George R ^a   Taylor Jr , H P ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BRINE; CHLORINE; ISOTOPIC FRACTIONATION; MINERAL ALTERATION; OXIDATION; PRECIPITATION (CHEMISTRY); SILICATE;

EID: 0141785003     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0016-7037(00)01375-3     Document Type: Article

References (76)

1. 2 band and numbers of vibrational states J. Chem. Phys. 1049 1995 3189-3197
2. Benedek G.Frey A.Lattice dynamics of layered transition-metal dihalides Phys. Rev. B. 21 1980 2482-2498
3. Bigeleisen J.Mayer M.G.Calculation of equilibrium constants for isotopic exchange reactions J. Chem. Phys. 15 1947 261-267
4. Black G.M.Law M.M.The general harmonic force field of methyl chloride J. Mol. Spectrosc. 205 2001 280-285
5. Burkholder J.B.Hammer P.D.Howard C.J.Maki A.G.Thompson G.Chackerian C.J.Infrared measurements of the ClO radical J. Mol. Spectrosc. 124 1987 139-161
6. 4 (X = F,Cl, Br, I) J. Mol. Struct. 304 1994 273-278
7. Chabanel M.Legoff D.Touaj K.Aggregation of perchlorates in aprotic donor solvents Part 1.-Lithium and sodium perchlorates J. Chem. Soc. Faraday Trans. 92 1996 4199-4205
8. 3 Mol. Phys. 31 1976 65-81
9. Clyne M.A.A.Coxon J.A.The visible band absorption spectrum of chlorine J. Mol. Spectrosc. 33 1970 381-406
10. Copley J.R.D.MacPherson R.W.Timusk T.Lattice dynamics of potassium chloride Phys. Rev. 182 1969 965-972
11. Decius J.F.Murhammer D.Absolute i.r. intensities, dipole derivatives, and vibrational charge parameters in the perchlorate anion Spectrochim. Acta 36A 1980 965-969
12. Duncan J.L.Lawie D.A.Nivellini G.D.Tullini F.Ferguson A.M.Harper J.Tonge K.H.The empirical general harmonic force-field of methylene-chloride J. Mol. Spectrosc. 1212 1987 294-303
13. -1 J. Mol. Spectrosc. 174 1995 446-458
14. Eastoe C.J.Long A.Knauth L.P.Stable chlorine isotopes in the Palo Duro Basin, Texas: Evidence for preservation of Permian evaporite brines Geochim. Cosmochim. Acta 63 1999 1375-1382
15. Eggenkamp H.G.M.Kreulen R.Van Groos A.F.K.Chlorine stable isotope fractionation in evaporites Geochim. Cosmochim. Acta 59 1995 5169-5175
16. Elcombe M.M.Hulston J.R.Calculation of sulphur isotope fractionation between sphalerite and galena using lattice dynamics Earth Planet. Sci. Lett. 28 1975 172-180
17. 2 Mol. Phys. 37 1979 361-377
18. 2 J. Phys. C Solid State Phys. 13 1980 4053-4060
19. Gale J.D.GULP-A computer program for the symmetry adapted simulation of solids J. Chem. Soc. Faraday Trans. 93 1997 629-637
20. 37Cl-Substitution Isotopenpraxis 12 1984 437-439
21. Heraty L.J.Fuller M.E.Huang L.Abrajano T.J.Sturchio N.C.Isotopic fractionation of carbon and chlorine by microbial degradation of dichloromethane Org. Geochem. 30 1999 793-799
22. Hoering T.C.Parker P.L.The geochemistry of the stable isotopes of chlorine Geochim. Cosmochim. Acta 23 1961 186-199
23. Huang L.Sturchio N.C.Abrajano T.J.Heraty L.J.Holt B.D.Carbon and chlorine isotope fractionation of chlorinated aliphatic hydrocarbons by evaporation Org. Geochem. 30 1999 777-785
24. Jendrzejewski N.Eggenkamp H.G.M.Coleman M.L.Characterisation of chlorinated hydrocarbons from chlorine and carbon isotopic compositions: Scope of application to environmental problems. Appl. Geochem. 16 2001 1021-1031
25. Jones L.H.Swanson B.I.Ekberg S.A.Isotope shifts and force field for carbon tetrachloride in a krypton matrix J. Phys. Chem. 88 1984 5560-5563
26. Jungwirth P.Tobias D.J.Ions at the air/water interface J. Phys. Chem. B 106 2002 6361-6373
27. Kaufmann R.Long A.Bentley H.Davis S.Natural chlorine isotope variations Nature 309 1984 338-340
28. Kieffer S.W.Thermodynamics and lattice vibrations of minerals: 5. Applications to phase equilibria, isotopic fractionation, and high-pressure thermodynamic properties Rev. Geophys. Space Phys. 20 1982 827-849
29. King S.T.Infrared study of matrix-isolated chlorinated tetrahedral molecules J. Chem. Phys. 49 1968 1321-1330
30. bR-band and an overview of high-J, R-type bands J. Mol. Spectrosc. 178 1996 125-137
31. Kotaka M.Kakihana H.Thermodynamic isotope effect of trigonal planar and tetrahedral species Bull. Res. Lab Nuc. Reactors 2 1977 13-29
32. Kotaka M.Shono T.Ikuta E.Kakihana H.Thermodynamic isotope effect of some octahedral hexahalo complexes Bull. Res. Lab Nuc. Reactors 3 1978 31-37
33. Long A.Eastoe C.J.Kaufmann R.S.Martin J.G.Wirt L.Finley J.B. High-precision measurement of chlorine stable isotope ratios Geochim. Cosmochim. Acta 57 1993 2907-2912
34. Magenheim A.J.Spivack A.J.Michael P.J.Gieskes J.M.Chlorine stable isotope composition of the oceanic crust: Implications for Earth's distribution of chlorine Earth Planet. Sc. Lett. 131 1995 427-432
35. Makino K.Tomita K.Effect of chlorine on the crystal structure of a chlorine-rich hastingsite Mineral. Mag. 57 1993 677-685
36. 4 J. Mol. Spectrosc. 42 1972 203-207
37. Müller H.S.P.Helminger P.Young S.H.Millimeter and submillimeter spectroscopy of chlorine nitrate: The Cl quadrupole tensor and the harmonic force field J. Mol. Spectrosc. 181 1997 363-378
38. Müller H.S.P.Sorensen G.O.Birk M.Friedl R.R.The rotational spectrum and anharmonic force field of chlorine dioxide, OClO J. Mol. Spectrosc. 186 1997 177-188
39. Müller H.S.P.Willner H.Vibrational and electronic spectra of chlorine dioxide, OClO, and chlorine superoxide, ClOO, isolated in cryogenic matrices J. Phys. Chem. 97 1993 10589-10598
40. Nakamoto, K. (1997). Infrared and Raman Spectra of Inorganic and Coordination Compounds. Wiley
41. Nilsson G.G.Phonon frequencies in off-symmetry directions of NaCl determined by neutron inelastic scattering Phys. Stat. Sol. B 91 1979 83-86
42. Oberti R.Ungaretti L.Cannillo E.Hawthorne F.C.The mechanism of Cl incorporation in amphibole Am. Mineral. 78 1993 746-752
43. Orphal J.Morillon-Chapey M.Diallo A.Guelachvili G.High-resolution infrared spectra and harmonic force field of chlorine nitrate J. Phys. Chem. A 101 1997 1062-1067
44. 2 studied by high-resolution Fourier-transform spectroscopy J. Mol. Spectrosc. 190 1998 101-106
45. Parekunnel T.Hirao T.Le Roy R.J.Bernath P.F.FTIR emission spectra and molecular constants for DCl J. Mol. Spectrosc. 195 1999 185-191
46. Parrington J. R., Knox H. D., Breneman S. L., Baum E. M., and Feiner F. (1996). Chart of the Nuclides. General Electric Co. and KAPL Inc
47. * harmonic frequencies Israel J. Chem. 33 1993 345-350
48. Ransom B.Spivack A.J.Kastner M.Stable Cl isotopes in subduction-zone pore waters: Implications for fluid-rock reactions and the cycling of chlorine Geology 23 1995 715-718
49. Raunio G.Almquist L.Dispersion relations for phonons in KCl at 80 and 300 K Phys. Stat. Sol. 33 1969 209-215
50. Raunio G.Almquist L.Stedman R.Phonon dispersion relations in NaCl Phys. Rev. 178 1969 1496-1501
51. Raunio G.Rolandson S.Lattice dynamics of NaCl, KCl, RbCl, and RbF Phys. Rev. B 2 1970 2098-2103
52. Raunio G.Rolandson S.Phonon dispersion relations in RbCl and RbF at 80 K J. Phys. C Solid State Phys. 3 1970 1013-1025
53. Richet P.Bottinga Y.Javoy M.A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope fractionation among gaseous molecules Ann. Rev. Earth Planet. Sci. 5 1977 65-110
54. 2O J. Chem. Phys. 42 1965 1361-1368
55. Schauble E.A.Rossman G.R.Taylor H.P.Jr.Theoretical estimates of equilibrium Fe-isotope fractionations from vibrational spectroscopy Geochim. Cosmochim. Acta 65 2001 2487-2497
56. 3 and the force field of chloroform J. Mol. Spectrosc. 50 1974 115-125
57. Schmidt M.W.Baldridge K.K.Boatz J.A.Elbert S.T.Gordon M.S.Jensen J.J.Koseki S.Matsunaga N.Nguyen K.A.Su S.Windus T.L.Dupuis M.Montgomery J.A.General atomic and molecular electronic-structure system J. Comput. Chem. 14 1993 1347-1363
58. Schmunk R.E.Winder D.R.Lattice dynamics of sodium chloride at room temperature J. Phys. Chem. Solids 31 1970 131-141
59. 37Cl-verschiebungen in den infrarotspektren von matrixisoliertem tetrachloräthylen und phosgen und ihre auswertung in der kraftkonstantenberechnung J. Mol. Struct 25 1975 369-376
60. Schrader B., Meier W. (1974). DMS Raman/IR Atlas of Organic Compounds. Verlag Chemie GmbH
61. Scott A.P.Radom L.Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors J. Phys. Chem. 100 1996 16502-16513
62. 3F J. Mol. Spectrosc. 205 2001 102-109
63. Sturchio N.C.Clausen J.L.Heraty L.J.Huang L.Holt B.D.Abrajano T.J.Chlorine isotope investigation of natural attenuation of trichloroethene in an aerobic aquifer Environ. Sci. Technol. 3220 1998 3037-3042
64. Tanaka H.Hisano K.A far-infrared emission study on the phonon self-energy of KCl at high temperature J. Phys. Condens. Matter 1 1989 9539-9545
65. Urey H. C. (1947) The thermodynamic properties of isotopic substances. J. Chem. Soc., 562-581
66. Urey H.C.Greiff L.J.Isotopic exchange equilibria J. Am. Chem. Soc. 57 1935 321-327
67. Vengosh A.Chivas A.R.McCulloch M.T.Direct determination of boron and chlorine isotopic compositions in geological materials by negative thermal-ionization mass spectrometry Chem. Geol. 79 1989 333-343
68. 2 at high pressures J. Phys. Chem. Solids 36 1975 401-405
69. Volfinger M.Robert J.-L.Vielzeuf D.Neiva A.M.R.Structural control of the chlorine content of OH-bearing silicates (micas and amphiboles) Geochim. Cosmochim. Acta 49 1985 37-48
70. Volpe C.Spivack A.J.Stable chlorine isotopic composition of marine aerosol particles in the western Atlantic Ocean Geophys. Res. Lett. 2112 1994 1161-1164
71. Volpe C.Wahlen M.Pszenny A.A.P.Spivack A.J.Chlorine isotopic composition of marine aerosols: Implications for the release of reactive chlorine and HCl cycling rates Geophys. Res. Lett. 2520 1998 3831-3834
72. Wakamura K.Thermal expansion and anharmonic phonon-phonon interaction effects on an effective charge in GaAs and KCl J. Phys. Chem. Solids 543 1993 387-395
73. Wong M.W.Vibrational frequency prediction using density functional theory Chem. Phys. Lett. 256 1996 391-399
74. + ion Intl. J. Mass Spectrom. Ion Proc. 116 1992 183-192
75. 2O J. Mol. Spectrosc. 175 1996 68-72
76. 2 Solid State Commun. 15 1974 391-394