Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
