Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL Code-Reference-Cited by-同舟云学术

Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL Code

Published:2005-03-11 Issue:13 Volume:109 Page:6146-6152
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Pascale Fabien¹,Zicovich-Wilson Claudio M.¹,Orlando Roberto¹,Roetti Carla¹,Ugliengo Piero¹,Dovesi Roberto¹

Affiliation:

1. Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, Université Henri Poincaré, BP 239, 54506 Vandoeuvre les Nancy Cedex, France, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, 62210 Cuernavaca (Morelos), Mexico, Dipartimento di Scienze e Tecnologie Avanzate, Università del Piemonte Orientale, Via Bellini 25/G, 15100 Alessandria, Italy, and Dipartimento di Chimica IFM, Università di Torino, Via P. Giuria 5, 10125 Torino, Italy

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp050316z

Reference26 articles.

1. Computer simulation of the infrared and Raman activity of pyrope garnet, and assignment of calculated modes to specific atomic motions

2. Single-crystal IR spectroscopy of pyrope-almandine garnets with minor amounts of Mn and Ca

3. Vibrational spectroscopy of end-member silicate garnets

4. High-pressure and high-temperature Raman spectroscopy of end-member garnets: pyrope, grossular and andradite

5. Raman spectra of silicate garnets

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