Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2160-2170

  Ferrabone, Matteo ^a   Kirtman, Bernard ^b   Lacivita, Valentina ^a   Rérat, Michel ^c   Orlando, Roberto ^d   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF CALIFORNIA   (United States)

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

^d UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

B3LYP; BN nanotubes; Coupled Perturbed Kohn Sham (CPKS); CRYSTAL code; density functional; electronic and ionic contributions; gaussian basis sets; periodic calculations; polarizability and hyperpolarizability

Indexed keywords

B3LYP; BN NANOTUBES; COUPLED PERTURBED KOHN SHAM (CPKS); DENSITY FUNCTIONAL; GAUSSIAN BASIS SETS; IONIC CONTRIBUTION; POLARIZABILITIES;

ELECTRONIC PROPERTIES; FINITE ELEMENT METHOD; POLARIZATION;

NANOTUBES;

EID: 84858446401     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23160     Document Type: Article

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