Clumped-isotope signatures at equilibrium of CH4, NH3, H2O, H2S and SO2

Geochimica et Cosmochimica Acta

Volumn 175, Issue , 2016, Pages 252-270

  Liu, Qi ^a   Liu, Yun ^a  

^a INSTITUTE OF GEOCHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; EXPERIMENTAL STUDY; HARMONIC ANALYSIS; ISOTOPIC ANALYSIS; ISOTOPIC COMPOSITION; METHANE; PRECISION;

EID: 84952761058     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2015.11.040     Document Type: Article

References (72)

1. 2 in urban air, car exhaust, and human breath. Geochim. Cosmochim. Acta 2006, 70:1-12.
2. 16O in air: initial observations from Pasadena, CA. Geochim. Cosmochim. Acta 2007, 71:5033-5043.
3. Barone V. Anharmonic vibrational properties by a fully automated second-order perturbative approach. J. Chem. Phys. 2005, 122:014108.
4. Bigeleisen J. Nuclear size and shape effects in chemical reactions. Isotope chemistry of the heavy elements. J. Am. Chem. Soc. 1996, 118:3676-3680.
5. Bigeleisen J. Temperature dependence of the isotope chemistry of the heavy elements. Proc. Natl. Acad. Sci. U.S.A. 1996, 93:9393-9396.
6. Bigeleisen J., Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:261-267.
7. 3. Z. Naturforsch. 1973, 28a:129-136.
8. 2 concentrations during the Palaeozoic era. Nature 2007, 449:198-201.
9. Cao X.B., Liu Y. Theoretical estimation of the equilibrium distribution of clumped isotopes in nature. Geochim. Cosmochim. Acta 2012, 77:292-303.
10. 4 and isotopomers in full dimensionality using an ab initio potential. J. Chem. Phys. 1999, 110:8417-8423.
11. Cassam-Chenaï P., Liévin J. Ab initio calculation of the rotational spectrum of methane vibrational ground state. J. Chem. Phys. 2012, 136:174309.
12. 18O clumping in speleothems: observations from natural caves and precipitation experiments. Geochim. Cosmochim. Acta 2011, 75:3303-3317.
13. Dennis K.J., Schrag D.P. Clumped isotope thermometry of carbonatites as an indicator of diagenetic alteration. Geochim. Cosmochim. Acta 2010, 74:4110-4122.
14. 2. Geochim. Cosmochim. Acta 2011, 75:7117-7131.
15. 18O bond abundances in bioapatite. Proc. Natl. Acad. Sci. U.S.A. 2010, 107:10377-10382.
16. Eiler J.M. "Clumped-isotope" geochemistry - the study of naturally-occurring, multiply-substituted isotopologues. Earth Planet. Sci. Lett. 2007, 262:309-327.
17. Eiler J.M. Paleoclimate reconstruction using carbonate clumped isotope thermometry. Quat. Sci. Rev. 2011, 30:3575-3588.
18. Eiler J.M. The isotopic anatomies of molecules and minerals. Annu. Rev. Earth Planet. Sci. 2013, 41:411-441.
19. 16O in Earth's atmosphere. Geochim. Cosmochim. Acta 2004, 68:4767-4777.
20. Eiler J.M., Clog M., Magyar P., Piasecki A., Sessions A., Stolper D., Deerberg M., Schlueter H.J., Schwieters J. A high-resolution gas-source isotope ratio mass spectrometer. Int. J. Mass Spectrom. 2013, 335:45-56.
21. Friedman L., Shiner V.J. Experimental determination of disproportionation of hydrogen isotopes in water. J. Chem. Phys. 1966, 44:4639-4640.
22. 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., 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. and Pople J. A. (2004) Gaussian 03, (Revision E.01). Gaussian Inc., Wallingford CT.
23. 18O bonds in carbonate minerals: a new kind of paleothermometer. Geochim. Cosmochim. Acta 2006, 70:1439-1456.
24. 18O bonds in paleosol carbonates. Science 2006, 311:511-515.
25. Gray D.L., Robiette A.G. Anharmonic-force field and equilibrium structure of methane. Mol. Phys. 1979, 37:1901-1920.
26. Guo W.F., Mosenfelder J.L., Goddard W.A., Eiler J.M. Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: insights from first-principles theoretical modeling and clumped isotope measurements. Geochim. Cosmochim. Acta 2009, 73:7203-7225.
27. Halevy I., Fischer W.W., Eiler J.M. Carbonates in the Martian meteorite Allan Hills 84001 formed at 18±4°C in a near-surface aqueous environment. Proc. Natl. Acad. Sci. U.S.A. 2011, 108:16895-16899.
28. Handy N.C., Gaw J.F., Simandiras E.D. Accurate abinitio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives. J. Chem. Soc. Faraday Trans. 1987, 83:1577-1593.
29. Hill P.S., Tripati A.K., Schauble E.A. Theoretical constraints on the effects of pH, salinity, and temperature on clumped isotope signatures of dissolved inorganic carbon species and precipitating carbonate minerals. Geochim. Cosmochim. Acta 2014, 125:610-652.
30. Hu B., Radke J., Schlueter H.-J., Heine F.T., Zhou L., Bernasconi S.M. A modified procedure for gas-source isotope ratio mass spectrometry: the long-integration dual-inlet (LIDI) methodology and implications for clumped isotope measurements. Rapid Commun. Mass Spectrom. 2014, 28:1413-1425.
31. Huntington K.W., Budd D.A., Wernicke B.P., Eiler J.M. Use of clumped-isotope thermometry to constrain the crystallization temperature of diagenetic calcite. J. Sediment. Res. 2011, 81:656-669.
32. 3D+Cl reaction. Chem. Phys. Lett. 2014, 605:152-157.
33. 4 and isotopomers. J. Chem. Phys. 1995, 102:254-261.
34. Lemus R., Frank A. Vibrational excitations of methane in the framework of a local-mode anharmonic model. J. Mol. Spectrosc. 2000, 201:198-217.
35. Liu Q., Tossell J.A., Liu Y. On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants. Geochim. Cosmochim. Acta 2010, 74:6965-6983.
36. 3D in natural gas systems. Geochim. Cosmochim. Acta 2008, 72:5446-5456.
37. McLean A.D., Chandler G.S. Contracted gaussian-basis sets for molecular calculations. I. Second row atoms, Z=11-18. J. Chem. Phys. 1980, 72:5639-5648.
38. Méheut M., Lazzeri M., Balan E., Mauri F. Structural control over equilibrium silicon and oxygen isotopic fractionation: a first-principles density-functional theory study. Chem. Geol. 2009, 258:28-37.
39. Møller C., Plesset M.S. Note on an approximation treatment for many-electron systems. Phys. Rev. 1934, 46:618-622.
40. Mroz E.J., Alei M., Cappis J.H., Guthals P.R., Mason A.S., Rokop D.J. Detection of multiply deuterated methane in the atmosphere. Geophys. Res. Lett. 1989, 16:677-678.
41. 3D, by tunable infrared laser direct absorption spectroscopy. Anal. Chem. 2014, 86:6487-6494.
42. Passey B.H., Henkes G.A. Carbonate clumped isotope bond reordering and geospeedometry. Earth Planet. Sci. Lett. 2012, 351:223-236.
43. Purvis G.D., Bartlett R.J. A full coupled-cluster singles and doubles model - the inclusion of disconnected triples. J. Chem. Phys. 1982, 76:1910-1918.
44. Pyper J.W., Christensen L.D. Equilibrium constants of hydrogen-deuterium-tritium self-exchange reactions in water vapor as studied with a pulsed molecular-beam quadrupole mass filter. J. Chem. Phys. 1975, 62:2596-2599.
45. Pyper J.W., Newbury R.S. Hydrogen-deuterium self-exchange in hydrogen sulfide and hydrogen selenide as studied with a pulsed-molecular-beam quadrupole mass filter. J. Chem. Phys. 1970, 52:1966-1971.
46. Pyper J.W., Newbury R.S., Barton G.W. Study of isotopic disproportionation reaction between light and heavy water using a pulsed-molecular-beam mass spectrometer. J. Chem. Phys. 1967, 46:2253-2257.
47. Raynes W.T., Lazzeretti P., Zanasi R., Sadlej A.J., Fowler P.W. Calculations of the force-field of the methane molecule. Mol. Phys. 1987, 60:509-525.
48. 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.
49. Rittenberg D., Bleakney W., Urey H.C. The equilibrium between the three hydrogens. J. Chem. Phys. 1934, 2:48-49.
50. 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. Geochim. Cosmochim. Acta 2012, 99:224-242.
51. Schauble E.A. Role of nuclear volume in driving equilibrium stable isotope fractionation of mercury, thallium, and other very heavy elements. Geochim. Cosmochim. Acta 2007, 71:2170-2189.
52. 18O bonds in carbonate minerals, estimated using first-principles lattice dynamics. Geochim. Cosmochim. Acta 2006, 70:2510-2529.
53. Schmidt J.A., Johnson M.S. Clumped isotope perturbation in tropospheric nitrous oxide from stratospheric photolysis. Geophys. Res. Lett. 2015, 42:3546-3552.
54. Shimanouchi T. (1972) Tables of Molecular Vibrational Frequencies, Consolidated Volume I. Natl. Stand. Ref. Data Ser., Natl. Bur. Stand Press, Washington, DC. pp. 1-160.
55. Shimanouchi T. Tables of molecular vibrational frequencies, consolidated volume II. J. Phys. Chem. Ref. Data 1977, 6:993-1102.
56. Stolper D.A., Lawson M., Davis C.L., Ferreira A.A., Neto E.V.S., Ellis G.S., Lewan M.D., Martini A.M., Tang Y., Schoell M., Sessions A.L., Eiler J.M. Formation temperatures of thermogenic and biogenic methane. Science 2014, 344:1500-1503.
57. 13C-D and D-D clumping in methane: methods and preliminary results. Geochim. Cosmochim. Acta 2014, 126:169-191.
58. Stolper D.A., Martini A.M., Clog M., Douglas P.M., Shusta S.S., Valentine D.L., Sessions A.L., Eiler J.M. Distinguishing and understanding thermogenic and biogenic sources of methane using multiply substituted isotopologues. Geochim. Cosmochim. Acta 2015, 161:219-247.
59. 47) during inorganic calcite precipitation. Geochim. Cosmochim. Acta 2014, 134:120-136.
60. 18O isotope signatures and 'clumped isotope' thermometry in foraminifera and coccoliths. Geochim. Cosmochim. Acta 2010, 74:5697-5717.
61. Tsuji K., Teshima H., Sasada H., Yoshida N. Spectroscopic isotope ratio measurement of doubly-substituted methane. Spectrochim. Acta A 2012, 98:43-46.
62. Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. (Lond.) 1947, 562-581.
63. Venuti E., Halonen L., Valle R., Della G. High dimensional anharmonic potential energy surfaces: the case of methane. J. Chem. Phys. 1999, 110:7339-7347.
64. Wang X.G., Sibert E.L. A nine-dimensional perturbative treatment of the vibrations of methane and its isotopomers. J. Chem. Phys. 1999, 111:4510-4522.
65. Wang X.G., Sibert E.L. A perturbative calculation of the rovibrational energy levels of methane. Spectrochim Acta A 2002, 58:863-872.
66. Wang Z.G., Schauble E.A., Eiler J.M. Equilibrium thermodynamics of multiply substituted isotopologues of molecular gases. Geochim. Cosmochim. Acta 2004, 68:4779-4797.
67. Wang D.T., Gruen D.S., Lollar B.S., Hinrichs K.-U., Stewart L.C., Holden J.F., Hristov A.N., Pohlman J.W., Morrill P.L., Koenneke M., Delwiche K.B., Reeves E.P., Sutcliffe C.N., Ritter D.J., Seewald J.S., McIntosh J.C., Hemond H.F., Kubo M.D., Cardace D., Hoehler T.M., Ono S. Nonequilibrium clumped isotope signals in microbial methane. Science 2015, 348:428-431.
68. Webb M.A., Miller T.F. Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane. J. Phys. Chem. A 2014, 118:467-474.
69. Woon D.E., Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 1993, 98:1358-1371.
70. 18O in the atmosphere and the role of isotope-exchange reactions. J. Geophys. Res. Atmos. 2012, 117:D18306.
71. 2. J. Geophys. Res. Atmos. 2014, 119:10552-10566.
72. 2. Science 2015, 348:431-434.