Title of article
A comparative study of the hyperpolarizabilities of solitonic chains
Author/Authors
Silva-Filhoa، نويسنده , , D.A. and deMeloa، نويسنده , , C.P. and Kirtmanb، نويسنده , , B. and Totoc، نويسنده , , T.T. and Totoc، نويسنده , , J.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
1
From page
1584
To page
1584
Abstract
We have completed a quantum chemistry study of the nonlinear polarizabilities of polyenic chains containing a single solitonic defect (S). We show the differences in geometries predicted by the AM1, ab initio 6-31G (ai) and MP2 methods when a negatively charged S− defect is present. For S chains of increasing sizes we compare the evolution of γxxxx, the longitudinal component of the second hyperpolarizability, calculated using different hamiltonian approximations.
Keywords
Ab initio quantum chemical methods and calculations
Journal title
Synthetic Metals
Serial Year
1999
Journal title
Synthetic Metals
Record number
2072767
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