Phononspectroscopy and lattice dynamical calculations of anhydrite and gypsum |
| |
| Authors: | Kazuaki Iishi |
| |
| Institution: | 1. Mineralogisches Institut der Technischen Universit?t Hannover, Welfengarten 1, 3000, Hannover, Germany (FRG)
|
| |
| Abstract: | Detailed experimental and theoretical studies of the k=0 vibrational spectra of anhydrite and gypsum are reported. The dielectric constants and the infrared reflection and Raman spectra of the single crystal have been measured. The frequencies of the phonon spectrum, the contribution of potential terms to potential energy and detailed mode assignments have been determined based on a polarizable-ion model. The relative experimental intensity of the spectra, the observed crystal field effects, the rotatory lattice modes of the H2O molecule and the mixed character of translatory and rotatory modes of the Ca, SO4, and H2O groups are discussed based on the theoretical vibrational modes and the potential energy distribution. The principal moments of inertia of the water molecule and the Lennard-Jones potential constants for nonbonded oxygen-oxygen interactions are presented. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
