An ab initio study of CX3-substitution (X=H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

Journal of Physical Organic Chemistry

Volumn 24, Issue 7, 2011, Pages 588-599

  Karamanis, Panaghiotis ^a   Maroulis, George ^a  

^a UNIVERSITY OF PATRAS   (Greece)

Author keywords

hyperpolarizability; polarizability; substituted diacetylene

Indexed keywords

AB INITIO; AB INITIO STUDY; BASIS SETS; BEST VALUE; COUPLED-CLUSTER CALCULATIONS; DIACETYLENES; FIRST HYPERPOLARIZABILITIES; HYPER-POLARIZABILITY; MEAN DIPOLE POLARIZABILITY; PERTURBATION THEORY; POLARIZABILITIES; SECOND HYPERPOLARIZABILITIES; SECOND ORDERS; STATIC ELECTRIC POLARIZABILITY;

ACETYLENE; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC PROPERTIES; PERTURBATION TECHNIQUES;

POLARIZATION;

EID: 79959690775     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1797     Document Type: Article

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