The vibrational spectrum of Ca3Fe2Si3O12 andradite is calculated at the point by using the periodic ab initio CRYSTAL program that adopts an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The full set of frequencies (17 IR active, 25 Raman active, and 55 inactive modes) is calculated. The effect of the basis set on the calculated frequencies is discussed. The modes are characterized by direct inspection of the eigenvectors and isotopic substitution. The present calculations permit us to clarify some of the assignment problems raised by experiments. The mean absolute differences of the various modes with respect to the available experimental IR and Raman data are as small as 9 and 5 cm-1, respectively.
Pascale, F., Catti, M., Damin, A., Orlando, R., Saunders, V., Dovesi, R. (2005). Vibration frequencies of Ca3Fe2Si3O 12 andradite: An ab initio study with the CRYSTAL code. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 109(39), 18522-18527 [10.1021/jp052991e].
Vibration frequencies of Ca3Fe2Si3O 12 andradite: An ab initio study with the CRYSTAL code
CATTI, MICHELE;
2005
Abstract
The vibrational spectrum of Ca3Fe2Si3O12 andradite is calculated at the point by using the periodic ab initio CRYSTAL program that adopts an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The full set of frequencies (17 IR active, 25 Raman active, and 55 inactive modes) is calculated. The effect of the basis set on the calculated frequencies is discussed. The modes are characterized by direct inspection of the eigenvectors and isotopic substitution. The present calculations permit us to clarify some of the assignment problems raised by experiments. The mean absolute differences of the various modes with respect to the available experimental IR and Raman data are as small as 9 and 5 cm-1, respectively.
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