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- W1977653313 abstract "Calculations of the nonlinear optical properties (hyperpolarizabilities {beta} and {gamma}) of a series of substituted linear diacetylenes have been performed using time-dependent Hartree-Fock (TDHF) theory. Several different basis sets of increasingly improved quality have been used with an incident optical frequency corresponding to the Nd:YAG laser fundamental (1064 nm). In addition, the frequency dependence of both {beta} and {gamma} has been studied for all molecules using a modest basis set. Our results yield a previously unreported linear correlation between the frequency-dependent and static values of the hyperpolarizabilities for a variety of nonlinear optical processes. This dispersion correction appears to be relatively insensitive to basis set. 24 refs., 4 figs., 6 tabs." @default.
- W1977653313 created "2016-06-24" @default.
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- W1977653313 date "2010-08-17" @default.
- W1977653313 modified "2023-09-24" @default.
- W1977653313 title "ChemInform Abstract: Basis Set Effects on the Nonlinear Optical Properties of Selected Linear Diacetylenes" @default.
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- W1977653313 doi "https://doi.org/10.1002/chin.199538029" @default.
- W1977653313 hasPublicationYear "2010" @default.
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