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 - Archive ouverte HAL Access content directly
Journal Articles International Journal of Quantum Chemistry Year : 2012

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

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hal-00687882 , version 1 (15-04-2012)

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Yves Noël, M. Delapierre, L. Maschio, Michel Rérat, C.M. Zicivichi-Wilson, et al.. 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, 2012, 112 (9), pp.2098-2108. ⟨10.1002/qua.23195⟩. ⟨hal-00687882⟩
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