Theoretical constraints on the effects of pH, salinity, and temperature on clumped isotope signatures of dissolved inorganic carbon species and precipitating carbonate minerals

Geochimica et Cosmochimica Acta

Volumn 125, Issue , 2014, Pages 610-652

  Hill, Pamela S ^a   Tripati, Aradhna K ^a   Schauble, Edwin A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; ARAGONITE; CALCITE; CARBONATE; EXPERIMENTAL STUDY; INORGANIC CARBON; ISOTOPIC COMPOSITION; PH; SALINITY; TEMPERATURE EFFECT; THERMOMECHANICS;

EID: 84961982086     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2013.06.018     Document Type: Article

References (103)

1. Adamczyk K., Premont-Schwarz M., Pines D., Pines E., Nibbering E.T.J. Real-Time observation of carbonic acid formation in aqueous solution. Science 2009, 326:1690-1694.
2. Affek H.P., Bar-Matthews M., Ayalon A., Matthews A., Eiler J.M. Glacial/interglacial temperature variations in Soreq cave speleothems as recorded by 'clumped isotope' thermometry. Geochim. Cosmochim. Acta 2008, 72:5351-5360.
3. Al-Horani F.A., Al-Moghrabi S.M., de Beer D. The mechanism of calcification and its relation to photosynthesis and respiration in the scleractinian coral Galaxea Fascicularis. Marine Biology 2003, 142:419-426.
4. Bartlett R.J. Coupled-cluster theory: an overview of recent developments. Modern Electronic Structure Theory, Part II 1995, 1047-1131. World Scientific Publishing Co., Singapore. D.R. Yarkony (Ed.).
5. Bartlett R.J., Musial M. Coupled-cluster theory in quantum chemistry. Rev. Mod. Phys. 2007, 79:291.
6. Beck W.C., Grossman E.L., Morse J.W. Experimental studies of oxygen isotope fractionation in the carbonic acid system at 15°, 25°, and 40°C. Geochim. Cosmochim. Acta 2005, 69:3493-3503.
7. Becke D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 1993, 98:1372-1377.
8. Bigeleisen J., Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:261-267.
9. Blaudeau J-P., McGrath M.P., Curtiss L.A., Radom L. Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca. J. Chem. Phys. 1997, 107:5016.
10. Bryantsev V.S., Diallo M.S., van Duin A.C.T., Goddard W.A. Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters. J. Chem. Theory Comput. 2009, 5:1016-1026.
11. Cao X., Liu Y. Theoretical estimation of the equilibrium distribution of clumped isotopes in nature. Geochim. Cosmochim. Acta 2012, 77:292-303.
12. Chacko T., Deines P. Theoretical calculation of oxygen isotope fractionation factors in carbonate systems. Geochim. Cosmochim. Acta 2008, 72:3642-3660.
13. 2 and calcite. Geochim. Cosmochim. Acta 1991, 55:2867-2882.
14. Chamberlin A.C., Cramer C.J., Truhlar D.G. Performance of SM8 on a test to predict small-molecule solvation free energies. J. Phys. Chem. B 2008, 112:8651-8655.
15. Cizek J. Advances in Chemical Physics 1969, vol. 14:35. Wiley Interscience, New York.
16. Cramer C.J., Truhlar D.G. The SM8 solvation model. Acc. Chem. Res. 2008, 41:760-768.
17. Crawford T.D., Schaefer H.F. An introduction to coupled cluster theory for computational chemists. Reviews in Computational Chemistry 2000, vol. 14:33-136. VCH Publishers, New York.
18. Daeron M., Guo W., Eiler J., Genty D., Blamart D., Boch R., Drysdale R., Maire R., Wainer K., Zanchetta G. 13C18O clumping in speleothems: observations from natural caves and precipitation experiments. Geochim. Cosmochim. Acta 2011, 75:3303-3317.
19. Dennis P. Carbon isotope effects in carbonate systems. Geochim. Cosmochim. Acta 2004, 68:2659-2679.
20. Dennis K.J., Schrag D.P. Clumped isotope thermometry of carbonatites as an indicator of diagenetic alteration. Geochim. Cosmochim. Acta 2010, 74:4110-4122.
21. 2. Geochim. Cosmochim. Acta 2011, 75:7117-7131.
22. 2)-C-13. Mol. Spectrosc. 2004, 226:146-160.
23. Dunning T.H., Hay P.J. Modern Theoretical Chemistry 1976, vol. 3:1-28. Plenum, New York.
24. Eagle R.A., Schauble E., Tripati A., Tutken T., Hulbert R., Eiler J. Body temperatures of modern and extinct vertebrates from (13)C-(18)O bond abundances in bioapatite. PNAS 2010, 107:10377-10382.
25. Eagle R.A., Eiler J.M., Tripati A.K., Ries J.B., Freitas P.S., Hiebenthal C., Wanamaker A.D., Taviani M., Elliot M., Marenssi S., Nakamura K., Ramirez P., Roy K. The influence of temperature and seawater carbonate saturation state on 13C-18O bond ordering in bivalve mollusks. Biogeosciences 2013, 10:4591-4606.
26. Eiler J.M. Clumped-isotope geochemistry-the study of naturally-occurring, multiply substituted isotopologueues. Earth Planet. Sci. Lett. 2007, 262:309-327.
27. England A.H., Duffin A.M., Schwartz C.P., Uejio J.S., Prendergast D., Saykally R.J. On the hydration and hydrolysis of carbon dioxide. Chem. Phys. Lett. 2011, 514:187-195.
28. Falcke H., Eberle S.H. Raman spectroscopic identification of carbonic acid. Water Res. 1990, 24:685-688.
29. Faure G., Mensing T.M. Isotopes: Principles and Applications 2004, John Wiley & Sons Inc., Hoboken, NJ, 896pp. Third ed.
30. Fuentealba P., von Szentpaly L., Preuss H., Stoll H. Pseudopotential calculations for alkaline-earth atoms. J. Phys. B 1985, 18:1287-1296.
31. Gaussian 09, Revision B.1, (2010) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; 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.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009.
32. 18O bonds in carbonate minerals: a new kind of paleothermometer. Geochim. Cosmochim. Acta 2006, 70:1439-1456.
33. Guo W., Mosenfelder J.L., Goddard W.A., Eiler J.M. Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: insights from first-principal modeling and clumped isotope measurements. Geochim. Cosmochim. Acta 2009, 73:7203-7225.
34. Guo W. (2008) Carbonate clumped isotope thermometry: application to carbonaecous chondrites and effects of kinetic isotope fractionation. Ph.D. dissertation, California Institute of Technology.
35. Halls M.D., Schlegel H.B. Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities. J. Chem. Phys. 1998, 109:10587-10593.
36. 2O hydrogen bonding in density-functional theory. Phys. Rev. B 1997, 55:R10157-R10160.
37. Hariharan P.C., Pople J.A. Influence of polarization functions on molecular-orbital hydrogenation energies. Theor. Chim. Acta 1973, 28:213-222.
38. Head-Gordon M., Pople J.A., Frisch M.J. MP2 energy evaluation by direct methods. Chem. Phys. Lett. 1988, 153:503-506.
39. Kendall R.A., Dunning T.H., Harrison R.J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 1992, 96:6796-6806.
40. Herzberg G. Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic MoleculesElectronic Spectra and Electronic Structure of Polyatomic Molecules 1966, Van Nostrand Reinhold, New York, pp. 598.
41. Horita J., Wesolowski D.J. Liquid-vapor fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical-temperature. Geochim. Cosmochim. Acta 1994, 58:3425-3437.
42. Huntington K.W., Eiler J.M., Affek H.P., Guo W., Bonifacie W.M., Yeung L.Y., Thiagarajan N., Passey B., Tripati A., Daëron M., Came R. Methods and limitations of 'clumped' CO2 isotope (δ47) analysis by gas-source isotope ratio mass spectrometry. J. Mass Spectrom. 2009, 44:1318-1329.
43. Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.
44. Johnson B.G., Gill P.M.W., Pople J.A. The performance of a family of density functional methods. J. Chem. Phys. 1993, 98:5612.
45. Kim S., O'Neil J. Equilibrium and nonequilibrium oxygen isotope effects in synthetic carbonates. Geochim. Cosmochim. Acta 1997, 61:3461-3475.
46. Krishnan R., Binkley J.S., Seeger R., Pople J.A. Self-consistent molecular-orbital methods. 20. Basis set for correlated wave-functions. J. Chem. Phys. 1980, 72:650-654.
47. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional for the electron density. Phys. Rev. B 1988, 37:785-789.
48. Lee T.J., Scuseria G.E. Achieving chemical accuracy with coupled-cluster theory. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 1995, 47-108. Kluwer Academic Publishers., Dordrecht. S.R. Langhoff (Ed.).
49. Lécuyer C., Hutzler A., Amiot R., et al. Carbon and oxygen isotope fractionations between aragonite and calcite of shells from modern molluscs. Chemical geology 2012, 332:92-101.
50. Liu Y., Tossell J.A. Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates. Geochim. Cosmochim. Acta 2005, 69:3995-4006.
51. Majoube M. Fractionnement en oxygèn n 18 et en deutérium entre l'eau et sa vapeur. J. Chim. Phys. 1971, 68:1423-1436.
52. Marenich A.V., Cramer C.J., Truhlar D.G. Universal solvation model based on the generalized Born approximation with asymmetric descreening. J. Chem. Theory Comput. 2009, 5:2447-2464.
53. McCrea J.M. On the isotopic geochemistry of carbonates and a paleotemperature scale. J. Chem. Phys. 1950, 18:849-857.
54. Miertus S., Scrocco E., Tomasi J. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 1981, 55:117-129.
55. Millero D.J., Graham T.B., Huang F., Bustos-Serrano H., Pierrot D. Dissociation constants of carbonic acid in seawater as a function of salinity and temperature. Marine Chem. 2006, 100:80-94.
56. Molnar L.F., He X., Wang B., Merz H.M. Further analysis and comparative study of intermolecular interactions using dimers from the S22 database. J. Chem. Phys. 2009, 131:065102.
57. Nakamoto K. Infrared and Raman Spectra of Inorganic and Coordination Compounds Part A: Theory and Applications in Inorganic Chemistry 1997, John Wiley & Sons Inc., New York.
58. Oliphant N., Bartlett R.J. A systematic comparison of molecular properties obtained using Hartree-Fock, a hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods. J. Chem. Phys. 1994, 100:6550.
59. Perdew J.P., Burk K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
60. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1997, 78:1396.
61. Pople J.A., Head-Gordon M., Raghavachari K. Quadratic configuration interaction - a general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87:5968-5975.
62. Powell M.J.D. A fortran subroutine for solving systems of nonlinear algebraic equations. Numerical Methods for Nonlinear Algebraic Equations 1970, Gordon and Breach Science Publishers, London. P. Rabinowitz (Ed.).
63. Rassolov V.A., Pople J.A., Ratner M.A., Windus T.L. 6-31G(d) basis set for atoms K through Zn. J. Chem. Phys. 1998, 109:1223-1229.
64. Redlich O.Z. A general relationship between the oscillation frequency of isotropic molecules - (with remarks on the calculation of harmonious force constants). Phys. Chem. B 1935, 28:371-382.
65. Refson K. Moldy: a portable molecular dynamics simulation program for serial and parallel computers. Comp. Phys. Commun. 2000, 126:310-329.
66. 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. 1977, 5:65-110.
67. Romanek C., Grossman E., Morse J. Carbon isotopic fractionation in synthetic aragonite and calcite: Effects of temperature and precipitation rate. Geochimica et Cosmochimica Acta 1992, 56:419-430.
68. 2-water system. Appl. Spectrosc. 2006, 60:130-144.
69. Rustad J.R., Bylaska E.J. Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq). J. Am. Chem. Soc. 2007, 129:2222-2223.
70. 2(g), aqueous carbonate species and carbonate minerals. J. Phys. Chem. A 2008, 112:542-555.
71. Rustad J.R., Bylaska E.J., Jackson V.E., Dixon D.A. Calculation of boron-isotope fractionation between B(OH)3(aq) and B(OH)4(aq). Geochim. Cosmochim. Acta 2010, 74:2843-2850.
72. Rustad J.R., Casey W.H., Yin Q.-Z., Bylaska E.J., Felmy A.R., Bogatko S.A., Jackson V.E., Dixon D.A. Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals. Geochim. Cosmochim. Acta 2010, 74:6301-6323.
73. Saenger C., Affek H.P., Felis T., Thiagarajan N., Lough J.M., Holcomb M. Carbonate clumped isotope variability in shallow water corals: Temperature dependence and growth-related vital effects. Geochimica et Cosmochimica Acta 2012, 99:224-242.
74. Schauble E. A. (2004) Applying stable isotope fractionation theory to new systems. In Geochemistry of Non-Traditional Stable Isotopes: Reviews in Mineralogy & Geochemistry. vol. 55, pp. 65-111.
75. 18O bonds in carbonate minerals, estimated using first-principles lattice dynamics. Geochim. Cosmochim. Acta 2006, 70:1439-1456.
76. Scilab Consortium - Digiteo (2011) Scilab: free and open source software for numerical computation (OS, Version 5.3.3) [running on Apple OSX 10.6.8]. Available from: http://www.scilab.org.
77. Scott A.P., Radom L. Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory and semi empirical scale factors. J. Phys. Chem. 1996, 100:16502-16513.
78. Scuseria G.E., Janssen C.L., Schaefer H.F. An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations. J. Chem. Phys. 1988, 89:7382-7387.
79. Shackleton N.J., Opdyke N.D. Oxygen isotope and palaeomagnetic stratigraphy of Equatorial Pacific Core V28-238: oxygen isotope temperatures and ice volumes on a 105 year and 106 year scale. Quatern. Res. 1973, 3:39-55.
80. Shackleton N. J. (1974) Attainment of isotopic equilibrium between ocean water and the benthonic foraminifera genus Uvigerina: isotopic changes in the ocean during the last glacial. In Colloques Internationaux du C.N.R.S. vol. 219, pp. 203-209.
81. Sim F., St.Amant A., Papai I., Salahub D.R.J. Gaussian density functional calculations on hydrogen-bonded systems. Am. Chem. Soc. 1992, 114:4391-4400.
82. 2 system hydration and dehydration kinetics and the equilibrium. Marine Chem. 2002, 78:65-73.
83. Suârez D., Rayón V.M., Díaz N., Valdés H. Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies. J. Phys. Chem. A 2011, 115:11331-11343.
84. Swart P.K., Burns S.J., Leder J.J. Fractionation of the stable isotopes of oxygen and carbon in carbon dioxide during the reaction of calcite with phosphoric acid as a function of temperature and technique. Chem. Geol. Isotope Geosci. Sect. 1991, 86:89-96.
85. 2)-C-12-O-16 vibrational-rotational line positions using the effective Hamiltonian approach. Quantum Spectrosc. Radiat. Transfer 1998, 60:785.
86. Thiagarajan N., Adkins J., Eiler J. Carbonate clumped isotope thermometry of deep-sea corals and implications for vital effects. Geochim. Cosmochim. Acta 2011, 75:4416-4425.
87. Thomas J.R., DeLeeuw B.J., Vacek G., Schaefer H.F. A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: the single, double, and perturbative triple excitation coupled-cluster [CCSD(T)] method. J. Chem. Phys. 1993, 98:1336. 1993.
88. Thomas J.R., DeLeeuw B.J., Vacek G., Crawford T.D., Yamaguchi Y., Schaefer H.F. The balance between theoretical method and basis set quality: a systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities J. Chem. Phys. 1993, 99:403.
89. Tossell J.A. H2CO3 and its oligomers: structures, stabilities, vibrational and NMR spectra, and acidities. Inorg. Chem. 2006, 45:5961-5970.
90. 18O bond ordering and clumped isotope thermometry in foraminifera and coccoliths. Geochim. Cosmochim. Acta 2010, 74:5697-5717.
91. Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. 1947, 562-581.
92. Wang Z., Schauble E., Eiler J. Equilibrium thermodynamics of multiply substitutedisotopologueues of molecular gases. Geochim. Cosmochim. Acta 2004, 68:4779-4797.
93. Wong M.W. Vibrational frequency prediction using density functional theory. Chem. Phys. Lett. 1996, 256:391-399.
94. Woon D.E., Dunning T.H. Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon. J. Chem. Phys. 1993, 98:1358-13571.
95. n, n=1-6. III. Comparison of density functional with MP2 results. J. Chem. Phys. 1995, 102:4505.
96. Yang K., Zheng J.J., Zhao Y., Truhlar D.G. Tests of the RPBE, revPBE, tau-HCTHhyb, omega B97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. J. Chem. Phys. 2010, 132:164117.
97. Zeebe R.E. An expression for the overall oxygen isotope fractionation between the sum of dissolved inorganic carbon and water. Geochem. Geophys. Geosyst. 2007, 8. 10.1029/2003GC001663.
98. Zeebe R.E. On the molecular diffusion coefficients of dissolved CO(2), HCO(3)(-), and CO(3)(2-) and their dependence on isotopic mass. Geochim. Cosmochim. Acta 2011, 75:2483-2498.
99. Zeebe R.E. Hydration in solution is critical for stable oxygen isotope fractionation between carbonate ion and water. Geochim. Cosmochim. Acta 2009, 73:5283-5291.
100. 2 in Seawater: Equilibrium, Kinetics, Isotopes 2001, Elsevier Science, Amsterdam, 346 pp.
101. 2. Geochim. Cosmochim. Acta 1995, 59:107.
102. Zhao Y., Truhlar D.G. Density functionals with broad applicability in chemistry. Acc. Chem. Res. 2008, 41:157-167.
103. Zhao Y., Truhlar D.G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 2008, 120:215-241.