Effects of different basis sets and donor-acceptor groups on linear and second-order nonlinear optical properties and molecular frontier orbital energies

International Journal of Quantum Chemistry

Volumn 111, Issue 1, 2011, Pages 130-147

  Avci, Davut ^a   Başoǧlu, Adil ^a   Atalay, Yusuf ^a  

^a SAKARYA UNIVERSITY   (Turkey)

Author keywords

ab initio HF and B3LYP levels; anisotropy of polarizability; different basis sets; donor acceptor oxadiazoles; electronegativity; hyperpolarizability; molecular frontier orbital energy; molecular hardness; polarizability

Indexed keywords

AB INITIO; BASIS SETS; DONOR-ACCEPTORS; FRONTIER ORBITAL ENERGIES; HYPER-POLARIZABILITY; MOLECULAR HARDNESS; POLARIZABILITIES;

ANISOTROPY; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITY; HARDNESS; ISOMERS; MOLECULAR MODELING; MOLECULAR ORBITALS; NONLINEAR OPTICS; OPTICAL MATERIALS; OPTICAL PROPERTIES; SINGLE CRYSTALS;

POLARIZATION;

EID: 78049459346     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22416     Document Type: Article

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