Title of article
Calculation of hyperpolarizabilities of TTF-derived chromophores
Author/Authors
Garيn، نويسنده , , J. and Orduna، نويسنده , , J. and Andreu، نويسنده , , R.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
2
From page
1531
To page
1532
Abstract
Molecular orbital calculations have been performed at semiempirical and ab initio levels to evaluate the second order nonlinear optical properties of a series of chromophores containing tetrathiafulvalene and different acceptor moieties. Semiempirical (AMI and PM3) and ab initio (CPHF/6-31G*) calculations are compared to experimental (EFISH) values in order to evaluate the predictive power of these theoretical methods.
Keywords
Non-linear optical methods , Semiempirical model calculations , Ab initio quantum chemical calculations
Journal title
Synthetic Metals
Serial Year
1999
Journal title
Synthetic Metals
Record number
2072738
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