Evaluating Computational Chemistry Methods for Isotopic Fractionation between CO2(g) and H2O(g)

Quantum mechanical calculations can be useful in predicting equilibrium isotopic fractionations of geochemical reactions. However, these computational chemistry methods vary widely in their effectiveness in the prediction of various physical observables. Most studies employing the approach known as...

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Veröffentlicht in:	Journal of chemical information and modeling 2019-11, Vol.59 (11), p.4663-4677
Hauptverfasser:	Boettger, Jason D, Kubicki, James D
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Approximation Carbon dioxide Computational chemistry Density functional theory Fractionation Geochemistry Geometric accuracy Isotopes Mathematical analysis Organic chemistry Predictions Quantum mechanics Water chemistry
Online-Zugang:	Volltext
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