Solvent effect on the first hyperpolarizabilities of conjugated organic molecules

Autor:	Jenwei Yu, Michael C. Zerner
Rok vydání:	1994
Předmět:	Polarizability Computational chemistry Chemistry Hartree–Fock method General Physics and Astronomy Physical chemistry Nonlinear optics Second-harmonic generation Molecule Physical and Theoretical Chemistry Solvent effects Conjugated system Spectral line
Zdroj:	The Journal of Chemical Physics. 100:7487-7494
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.466893
Popis:	The frequency dependent first hyperpolarizabilities βvec(−2ω;ω,ω) (second harmonic generation) of conjugated molecules are studied using the time‐dependent Hartree–Fock theory with the inclusion of solvent effects treated with the self‐consistent reaction field theory. Using the intermediate neglect of differential overlap model parametrized for spectra we obtain a plot of βvec(theory) vs βvec(expt) with a fitted slope of 1.07 when solvent effects are included and only 0.49 when the solvent effects are not included. The calculated dependence of βvec on the degree of conjugation for the (−OCH3,−NO2) series of molecules that we study is 2.1 compared to 2.2 obtained from experiment, and for the [−N(CH3)2,−NO2] series of molecules a calculated value of 1.9 is obtained compared to the 1.9 value obtained from experiment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::94551f86181b3cd32bfa46067c80ca88 https://doi.org/10.1063/1.466893 Zobrazit plný text záznamu