Laboratoire de Chimie Physique et Microbiologie pour l'Environnement, UMR 7564, Université de Lorraine - CNRS, 405 rue de Vandoeuvre, 54601 Villers-lès-Nancy, France.
J Chem Phys. 2013 Jan 7;138(1):014201. doi: 10.1063/1.4772960.
The vibrational properties of CaCO(3) aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) reflectance and Raman spectra. The combined use of theory and experiment permits on the one hand to analyze the many subtle features of the measured spectra, on the other hand to evidentiate limits and deficiencies of both approaches. The full set of TO and LO IR active modes, their intensities, the dielectric tensor (in its static and high frequency components), and the optical indices have been determined, as well as the Raman frequencies. Tools such as isotopic substitution and graphical animation of the modes are available, that complement the analysis of the spectrum.
我们通过理论和实验两种方法研究了方解石碳酸钙（CaCO(3)）的振动特性。在理论方面，我们使用了量子力学方法（全电子高斯型基组和 CRYSTAL 代码中实现的 B3LYP HF-DFT 杂化泛函）；在实验方面，我们采集了偏振红外（IR）反射率和拉曼光谱。理论和实验的结合使用，一方面可以分析测量光谱的许多细微特征，另一方面可以凸显两种方法的局限性和不足之处。我们已经确定了全部的 TO 和 LO 红外活性模式、它们的强度、介电张量（静态和高频分量）以及光学指数，还有拉曼频率。我们还提供了同位素取代和模式图形动画等工具，以补充对光谱的分析。
