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 - Sorbonne Université
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

Yves Noël
Institut des Sciences de la Terre de Paris
CV
M. Delapierre
  • Function : Author
L. Maschio
  • Function : Author
Michel Rérat
Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
C.M. Zicivichi-Wilson
  • Function : Author
R. Dovesi
  • Function : Author
Dipartimento di Chimica IFM e NIS-Centre of excellence

Domains

Mineralogy

Gitane Dollin  : Connect in order to contact the contributor

https://hal.sorbonne-universite.fr/hal-00687882

Submitted on : Sunday, April 15, 2012-10:15:51 PM

Last modification on : Tuesday, January 9, 2024-12:34:04 PM

Consult the full text

Dates and versions

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

Identifiers

Cite

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⟩

Export

BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite

Collections

UPMC CNRS UNIV-PAU ISTEP IPREM ISTEP-PGM2 SORBONNE-UNIVERSITE SU-SCIENCES
72 View
0 Download

Altmetric

Share

More