Quantum Chemistry ab initio Calculation Study of Structure and Raman Spectra of Aluminosilicates

摘要

Aluminosilicates are most abundant substances on the earth, involved with domains of metallurgy, glass, ceramic and geologic magma, and micro-structure study about aluminosilicates is most significantly important. A series of typical aluminosilicate clusters with characteristic structure are designed, and they are optimized in geometric configuration before Raman spectrum simulation is made by using quantum chemistry ab initio calculation method. Modified concept of Stress Index of silicon-oxygen Tetrahedron (SIT) is newly defined with additional consideration of the impact of aluminum-oxygen tetrahedron and applied to correlate the vibrational wavenumber of Non-Bridging Oxygen (NBO) symmetric stretching of Silicon-Oxygen Tetrahedron (SiOT) with the value of the modified SIT.