Size scaling of intramolecular charge transfer driven optical properties of substituted polyenes and polyynes
- Size scaling of intramolecular charge transfer driven optical properties of substituted polyenes and polyynes
- Lee, JY; Mhin, BJ; Mukamel, S; Kim, KS
- Date Issued
- AMER INST PHYSICS
- The origin of dramatic variation in optical polarizabilities of push-pull conjugated chains with respect to the conjugation length is discussed. Ab initio calculations of intramolecular charge transfer (ICT)-driven dipole moment (mu(CT)), polarizability (alpha(CT)), and first hyperpolarizability (beta(CT)) show that the values of alpha(CT)/mu(CT) and beta(CT)/mu(CT) change linearly and quadratically with respect to the conjugation length, respectively. The maximum ICT-driven coherence sizes of alpha(CT) and beta(CT) are consistent with the time-dependent densities to the first (rho((1))) and second (rho((2))) orders of the electric field obtained from the collective electronic oscillators method. (C) 2003 American Institute of Physics.
- Article Type
- JOURNAL OF CHEMICAL PHYSICS, vol. 119, no. 14, page. 7519 - 7524, 2003-10-08
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