Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al 2O3)

International Journal of Quantum Chemistry

Volumn 106, Issue 7, 2006, Pages 1703-1714

  Montanari, B ^a   Civalleri, B ^b   Zicovich Wilson, C M ^c   Dovesi, R ^b  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^b UNIVERSITY OF TURIN   (Italy)

^c UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

All electron; Alumina; B3LYP; Corundum; Frequencies

Indexed keywords

ALUMINA; GAUSSIAN NOISE (ELECTRONIC); MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; TENSORS;

ALL-ELECTRON; B3LYP; VIBRATIONAL FREQUENCIES;

CORUNDUM;

EID: 33646378669     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20938     Document Type: Article

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