Ab-initio Raman spectra of anharmonic and disordered systems
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چکیده
منابع مشابه
Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field.
The general aim of this study is to test the reliability of polarizable model potentials for the prediction of vibrational (infrared and Raman) spectra in highly anharmonic systems such as high temperature crystalline phases. By using an ab initio parametrized interatomic potential for SiO2 and molecular dynamics simulations, we calculate the infrared and Raman spectra for quartz, cristobalite,...
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