Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn<Subscript>3</Subscript>Al<Subscript>2</Subscript>Si<Subscript>3</Subscript>O<Subscript>12</Subscript> spessartine期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

Authors:	Loredana Valenzano Alessio Meyer Raffaella Demichelis Bartolomeo Civalleri Roberto Dovesi

Affiliation:	(1) Dipartimento di Chimica IFM, Università di Torino, Via P. Giuria 7, 10125 Torino, Italy;(2) NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy

Abstract:

Keywords:	Garnets Vibrational spectrum Periodic calculations Ab initio All-electron gaussian basis sets
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