Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set

C. Zicovich-Wilson (1) , Fabien Pascale (2, 3) , C. Roetti (2) , R. Saunders (2) , R. Orlando (4) , R. Dovesi (2)

1 UAEM - Universidad Autonoma del Estado de Morelos
2 Dipartimento di Chimica [Torino]
3 CRM2 - Cristallographie, Résonance Magnétique et Modélisations
4 UPO - Università degli Studi del Piemonte Orientale - Amedeo Avogadro

Domaines: Chimie théorique et/ou physique

C. Zicovich-Wilson, Fabien Pascale, C. Roetti, R. Saunders, R. Orlando, et al.. Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set. Journal of Computational Chemistry, 2004, 25 (15), pp.1873 - 1881. ⟨10.1002/jcc.20120⟩. ⟨hal-01891679⟩