Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2098-2108

  Noel Y ^a   De La Pierre, M ^b   Maschio, L ^b   Rerat M ^c   Zicovich Wilson, C M ^d   Dovesi, R ^b  

^a Sorbonne Universités   (France)

^b UNIVERSITY OF TURIN   (Italy)

^c UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^d UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

electronic structure; hybrid functional; infrared spectrum; olivine fayalite; quantum mechanical

Indexed keywords

AB INITIO; AB INITIO SIMULATIONS; ABSOLUTE DIFFERENCE; ATOMIC SPECIES; BASIS SETS; FAYALITE; GAUSSIAN BASIS SETS; GAUSSIANS; HIGH-FREQUENCY DIELECTRICS; HYBRID DFT; HYBRID FUNCTIONAL; INFRARED SPECTRUM; INFRARED VIBRATIONAL SPECTRA; ISOTOPIC SUBSTITUTION; MAXIMUM ABSOLUTE DIFFERENCES; MEAN ABSOLUTE DIFFERENCES; MULLIKEN POPULATION ANALYSIS; OSCILLATOR STRENGTHS; QUANTUM MECHANICAL; QUANTUM MECHANICAL LEVELS; REFLECTANCE CURVE; SPIN DENSITY MAPS; TRANSITION METAL ATOMS; VIBRATIONAL MODES; WAVE NUMBERS;

ASTROPHYSICS; DIELECTRIC PROPERTIES; OLIVINE; QUANTUM THEORY; SILICON COMPOUNDS; TRANSITION METALS;

ELECTRONIC STRUCTURE;

EID: 84858441427     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23195     Document Type: Article

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