Vibration Frequencies of Ca3Fe2Si3O12 Andradite: An ab Initio Study with the CRYSTAL Code
| Autor: | Fabien Pascale, V. R. Saunders, Roberto Orlando, Damin A, Catti M, R. Dovesi |
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| Přispěvatelé: | Pascale, F, Catti, M, Damin, A, Orlando, R, Saunders, V, Dovesi, R, Università degli Studi di Milano-Bicocca [Milano] (UNIMIB), Dipartimento di Chimica [Torino], Università degli studi di Torino (UNITO), Università degli Studi del Piemonte Orientale - Amedeo Avogadro (UPO), Cristallographie, Résonance Magnétique et Modélisations (CRM2), Centre National de la Recherche Scientifique (CNRS)-Université de Lorraine (UL) |
| Rok vydání: | 2005 |
| Předmět: |
Ab initio
02 engineering and technology Vibrational spectrum 01 natural sciences Molecular physics symbols.namesake 0103 physical sciences Materials Chemistry Physical and Theoretical Chemistry Eigenvalues and eigenvectors Basis set 010304 chemical physics biology Chemistry vibrational frequencies ab initio calculations garnet 021001 nanoscience & nanotechnology biology.organism_classification Surfaces Coatings and Films [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Vibration CHIM/02 - CHIMICA FISICA Crystallography Andradite symbols 0210 nano-technology Raman spectroscopy Hamiltonian (quantum mechanics) |
| Zdroj: | Journal of Physical Chemistry B Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (39), pp.18522-18527. ⟨10.1021/jp052991e⟩ |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/jp052991e |
| Popis: | International audience; The vibrational spectrum of Ca3Fe2Si3O12 andradite is calculated at the Γ 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. |
| Databáze: | OpenAIRE |
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