The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si3

Journal of Computational Methods in Sciences and Engineering

Volumn 6, Issue 1-4, 2006, Pages 223-231

  Begue, Didier ^a   Pouchan, Claude ^a   Maroulis, George ^b   Zhang, Daisy Y ^a  

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

^b UNIVERSITY OF PATRAS   (Greece)

Author keywords

B3LYP; bonding structure; CASSCF; CCSD(T); ground state; Si3

Indexed keywords

GROUND STATE; POLARIZATION; SPIN DYNAMICS;

B3LYP; BONDING STRUCTURE; CAS-SCF; CCSD; DIPOLE POLARIZABILITIES; ENERGY DIFFERENCES; NATURAL BOND ORDERS; OPTIMIZED GEOMETRIES;

ISOMERS;

EID: 40849088653     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2006-61-418     Document Type: Article

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