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Angus, W.R., Bailey, C.R., Ingold, C.K., Leckie, A.H., Raisin, C.G., Thompson, J.W. and Wilson, C.L. (1935) Infra-Red Spectrum of Hexadeuterobenzene and the Structure of Benzene. Nature, 136, 680.

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• TITLE: 13C-18O Bonds in Precipitated Calcite and Aragonite: An ab Initio Study

  AUTHORS: Jie Yuan, Zhigang Zhang, Yigang Zhang

  KEYWORDS: 13C-18O Bonds, Clumped Isotope, Calcite and Aragonite, ab Initio Calculation

  JOURNAL NAME: Open Journal of Geology, Vol.4 No.9, September 26, 2014

  ABSTRACT: The 13C-18O bonds in carbonates are potential single-phase geo-thermometers. However, their theoretical distributions (noted as Δ47s) in CO2 degassed from calcite and aragonite with phosphoric acid are unclear. Thus, the isotope reactions of 13C-18O bonds on the growing surfaces of calcite (0001) and aragonite (001) planes were investigated using ab initio techniques. It was found that these reactions determined 13C-18O clumped isotope signatures in bulk calcite and aragonite minerals with novel Δ47 polynomials: and for temperatures ranging from 260 to 1500 K. These theoretical results were in good agreement with the experimental data. In addition, the influence of phosphoric acid on these polynomials was at the level of 0.01‰.