The 13 C- 18 O bonds in carbonates are potential single-phase geo-thermometers. However, their theoretical distributions (noted as Δ 47 s) in CO 2 degassed from calcite and aragonite with phosphoric acid are unclear. Thus, the isotope reactions of 13 C- 18 O 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 13 C- 18 O clumped isotope signatures in bulk calcite and aragonite minerals with novel Δ 47 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‰ .
Keywords<sup>13</sup>C-<sup>18</sup>O BondsClumped IsotopeCalcite and Aragonite<i>ab Initio</i>Calculation
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