Electronic structures and nonlinear optical properties of highly deformed halofullerenes C3v C60F18 and D3d C60Cl30

Journal of Computational Chemistry

Volumn 31, Issue 14, 2010, Pages 2650-2657

  Tang, Shu Wei ^a   Feng, Jing Dong ^a   Qiu, Yong Qing ^a   Sun, Hao ^a   Wang, Feng Di ^a   Chang, Ying Fei ^a   Wang, Rong Shun ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

density functional theory (DFT); electronic structure; finite field (FF); halofullerene; nonlinear optical NLO property

Indexed keywords

DELOCALIZATIONS; DENSITY OF STATE; ELECTRON ACCEPTOR; FINITE FIELDS; FRONTIER MOLECULAR ORBITALS; HALOFULLERENE; HALOFULLERENES; HALOGEN ATOMS; HIGH STABILITY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NON-LINEAR OPTICAL; NON-LINEAR OPTICAL PROPERTIES; NUCLEUS-INDEPENDENT CHEMICAL SHIFTS; SECOND-ORDER HYPERPOLARIZABILITIES; STATIC LINEAR POLARIZABILITY; SYMMETRIC STRUCTURES; VERTICAL ELECTRON AFFINITIES;

AROMATIC COMPOUNDS; CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FINITE ELEMENT METHOD; MOLECULAR MODELING; MOLECULAR ORBITALS; NONLINEAR OPTICS; OPTICAL PROPERTIES; STRUCTURAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

FULLERENE DERIVATIVE;

ARTICLE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; OPTICS; QUANTUM THEORY;

ELECTRONS; FULLERENES; MOLECULAR DYNAMICS SIMULATION; OPTICS AND PHOTONICS; QUANTUM THEORY;

EID: 78149447311     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21560     Document Type: Article

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