Preferential formation of 13C-18O bonds in carbonate minerals, estimated using first-principles lattice dynamics

Geochimica et Cosmochimica Acta

Volumn 70, Issue 10, 2006, Pages 2510-2529

  Schauble, Edwin A ^a   Ghosh, Prosenjit ^b   Eiler, John M ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON ISOTOPE; CARBONATE GROUP; ISOTOPIC FRACTIONATION; LATTICE DYNAMICS; OXYGEN ISOTOPE;

EID: 33646088360     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2006.02.011     Document Type: Article

References (57)

1. 2 in urban air, car exhaust, and human breath. Geochim. Cosmochim. Acta 70 (2006) 1-12
2. Angus W.R., Bailey C.R., Hale J.B., Ingold C.K., Leckie A.H., Raisin C.G., Thompson J.W., and Wilson C.L. Structure of benzene. Part VIII. Assignment of vibrational frequencies of benzene and hexadeuterobenzene. J. Chem. Soc. (London) (1936) 971-987
3. Bechtel A., and Hoernes S. Oxygen isotope fractionation between oxygen of different sites in illite minerals-a potential single-mineral thermometer. Contrib. Mineral. Petrol. 104 (1990) 463-470
4. Bertoluzza A., Monti P., Morelli M.A., and Battaglia M.A. A Raman and infrared spectroscopic study of compounds characterized by strong hydrogen bonds. J. Mol. Struct. 73 (1981) 19-29
5. Bigeleisen J., and Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 15 (1947) 261-267
6. Chacko, T., Cole, D.R., Horita, J., 2001. Equilibrium oxygen, hydrogen and carbon isotope fractionation factors applicable to geologic systems. In: Valley, J.W., Cole, D.R. (Eds.), Stable Isotope Geochemistry. Rev. Mineral. Geochem. 43, pp. 1-81.
7. 2 and calcite. Geochim. Cosmochim. Acta 55 (1991) 2867-2882
8. Cowley E.R., and Pant A.K. Lattice dynamics of calcite. Phys. Rev. B 8 (1973) 4795-4800
9. Deines P. Carbon isotope effects in carbonate systems. Geochim. Cosmochim. Acta 68 (2004) 2659-2679
10. 16O in earth's atmosphere. Geochim. Cosmochim. Acta 68 (2004) 4767-4777
11. Emrich K., Ehalt D.H., and Vogel J.C. Carbon isotope fractionation during the precipitation of calcium carbonate. Earth Planet. Sci. Lett. 8 (1970) 363-371
12. Epstein S., Buchsbaum R., Lowenstam H.A., and Urey H.C. Revised carbonate-water isotopic temperature scale. Geol. Soc. Am. Bull. 64 (1953) 1315-1326
13. Filippi C., Singh D.J., and Umrigar C.J. All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors. Phys. Rev. B 50 (1994) 14947-14951
14. 3 (aragonite). Spectrochim. Acta 36A (1980) 915-919
15. Friedman, I., O'Neil, J.R., 1977. Compilation of Stable Isotope Fractionation Factors of Geochemical Interest. USGS Prof. Paper 440-KK.
16. Graf D.L. Crystallographic tables for the rhombohedral carbonates. Am. Mineral. 46 (1961) 1283-1316
17. 18O bonds in carbonate minerals: a new kind of paleothermometer. Geochmim. Cosmochim. Acta 70 (2006) 1439-1456
18. 18O-substituted calcite. Geochim. Cosmochim. Acta 60 (1996) 3471-3485
19. Gillet P., Biellmann C., Reynard B., and McMillan P.F. Raman spectroscopic studies of carbonates. Part I: High-pressure and high-temperature behaviour of calcite, magnesite, dolomite, and aragonite. Phys. Chem. Minerals 20 (1993) 1-18
20. Golyshev S.I., Padalko N.L., and Pechenkin S.A. Fractionation of stable oxygen and carbon isotopes in carbonate systems. Geochem. Int. 18 (1981) 85-99
21. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez P., Raty J.Y., and Allan D.C. First-principles computation of material properties: the ABINIT software project. Comp. Mat. Sci. 25 (2002) 478-492
22. Gonze X., Stumpf R., and Scheffler M. Analysis of separable pseudopotentials. Phys. Rev. B 44 (1991) 8503-8513
23. Grossman E.L., and Ku T.-L. Oxygen and carbon isotope fractionation in biogenic aragonite: temperature effects. Chem. Geol. 59 (1986) 59-74
24. Hamza M.S., and Epstein S. Oxygen isotopic fractionation between oxygen of different sites in hydroxyl-bearing silicate minerals. Geochim. Cosmochim. Acta 44 (1980) 173-182
25. Hellwege K.H., Lesch W., Plihal M., and Schaack G. Zwei-Phononen-Absorptionsspektren end dispersion der Schwingungszweige in Kristallen der Kalkspatstruktur (Translated title: "Two phonon absorption spectra and dispersion of phonon branches in crystals of calcite structure"). Z. Physik 232 (1970) 61-86
26. Kieffer S.W. Thermodynamics and lattice vibrations of minerals. 5. Application to phase equilibria, isotopic fractionation and high-pressure thermodynamic properties. Rev. Geophys. Space Phys. 20 (1982) 827-849
27. Kim S.-T., and O'Neil J.R. Equilibrium and nonequilibrium oxygen isotope effects in synthetic carbonates. Geochim. Cosmochim. Acta 61 (1997) 3461-3475
28. Lee C., Vanderbilt D., Laasonen K., Car R., and Parrinello M. Abinitio studies on high pressure phases of ice. Phys. Rev. Lett. 69 (1992) 462-465
29. Louie S.G., Froyen S., and Cohen M.L. Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B 26 (1982) 1738-1742
30. Martens W.N., Rintoul L., Kloprogge J.T., and Frost R.L. Single crystal Raman spectroscopy of cerussite. Am. Mineral. 89 (2004) 352-358
31. Matthews A., and Katz A. Oxygen isotope fractionation during the dolomitization of calcium carbonate. Geochim. Cosmochim. Acta 41 (1977) 1431-1438
32. 2]. Phys. Rev. B 14 (1976) 14-16
33. Northrop D.A., and Clayton R.N. Oxygen-isotope fractionations in systems containing dolomite. J. Geol. 74 (1966) 174-196
34. Parrington J.R., Knox H.D., Breneman S.L., Baum E.M., and Feiner F. Chart of the Nuclides (1996), General Electric Co. and KAPL Inc.
35. 3 system derived from IR and Raman spectroscopy. J. Mol. Struct. 596 (2001) 151-156
36. Patterson, W.P., Smith, G.R., Lohmann, K.C., 1993. Continental paleothermometry and seasonality using the isotopic composition of aragonitic otoliths of freshwater fishes. In: Swart, P.K., et al. (Ed.), Climate Change in Continental Isotopic Records, Geophys. Monogr. Ser. 78, 191-202.
37. Perdew J.P., and Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B. 23 (1981) 5048-5079
38. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
39. 3. Acta Cryst. B 54 (1998) 515-523
40. Porto S.P.S. Depolarization of Raman scattering in calcite. Phys. Rev. 147 (1966) 608-611
41. 3): an ab initio quantum-mechanical calculation. Phys. Chem. Minerals 31 (2004) 559-564
42. Rappe A.M., Rabe K.M., Kaxiras E., and Joannopoulos J.D. Optimized pseudopotentials. Phys. Rev. B 41 (1990) 1227-1230
43. Romanek C.S., Grossman E.L., and Morse J.W. Carbon isotopic fractionation in synthetic aragonite and calcite: effects of temperature and precipitation rate. Geochim. Cosmochim. Acta 56 (1992) 419-430
44. 2: oxygen isotope fractionation behavior. Geochim. Cosmochim. Acta 61 (1997) 4993-5003
45. Ross N.L. The equation of state and high-pressure behavior of magnesite. Am. Mineral. 82 (1997) 682-688
46. Ross N.L., and Reeder R.J. High-pressure structural study of dolomite and ankerite. Am. Mineral. 77 (1992) 412-421
47. Rubinson M., and Clayton R.N. Carbon-13 fractionation between aragonite and calcite. Geochim. Cosmochim. Acta 33 (1969) 997-1002
48. Rutt H.N., and Nicola J.H. Raman spectra of carbonates of calcite structure. J. Phys. C 7 (1974) 4522-4528
49. Sauss R.L., and Scheuerman R.F. The crystal structure of sodium bicarbonate. Acta Cryst. 15 (1962) 77-81
50. Sharma B.D. Sodium bicarbonate and its hydrogen atom. Acta Cryst. 18 (1965) 818-819
51. Sheppard S.M.F., and Schwarcz H.P. Fractionation of carbon and oxygen isotopes and magnesium between coexisting metamorphic calcite and dolomite. Contrib. Mineral. Petrol. 26 (1970) 161-198
52. Sommer, M.A., Rye, D., 1978. Oxygen and Carbon Isotope Internal Thermometry Using Benthic Calcite and Aragonite Foraminifera Pairs. Short Papers, 4th Int'l Conf. Geochron. Cosmochron. Isotope Geol., USGS Open File Rept. 78-701, pp. 408-410.
53. Tarutani T., Clayton R.N., and Mayeda T.K. The effect of polymorphism and magnesium substitution on oxygen isotope fractionation between calcium carbonate and water. Geochim. Cosmochim. Acta 33 (1969) 987-996
54. Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. (Lond.) (1947) 562-581
55. de Villiers J.P.R. Crystal structures of aragonite, strontianite, and witherite. Am. Mineral. 56 (1971) 758-767
56. Wang Z., Schauble E.A., and Eiler J.M. Equilibrium thermodynamics of multiply substituted isotopologues of molecular gases. Geochim. Cosmochim. Acta 68 (2004) 4779-4797
57. Wilson E.B.J., Decius J.C., and Cross P.C. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (1955), Dover, New York