Basis sets emission spectra

If reference emission spectra of a set of pure fluorophores are available, and if an emission spectrum of an unknown mixture of any combination of these fluorophores is acquired under the same conditions, this equation can be used to determine the abundance of the different fluorophores in the mixture. The use of this equation to determine the abundance of the fluorophores present is called linear unmixing. To illustrate the basis of linear unmixing, we will first use this equation to analyze the emission spectra of the mix capillary containing an unknown mixture of Cerulean and Venus depicted in Fig. 8.1. The unmixing approach we describe will utilize reasonable guesses for the values of x1 (representing the abundance of Cerulean) and x2 (representing the abundance of... 

The geometry of HSO (1) shown here is that reported from the analysis of its emission spectrum in the gas phase [29]. The geometry of the methylsulfinyl radical (2) optimized at the 6-3 G d) level is also shown [46]. Further expansion of the basis set to 6 - 31 G(2d, p) has little effect on the geometry except for a decrease in the S-O bond length to 1.499 A. There is also a pronounced effect of the basis set on the atomic charges that increases the polarity of the SO bond. 

Osmann et al. [33] investigated the Renner A X A" system of HO2, and used Eqs. (4—8) to represent their ab initio DMSs and TDMS (five surfaces) of this molecule computed with MRD-CI (Davidson-corrected) employing the cc-pVTZ basis sets both for oxygen and hydrogen atoms as well as the effective core potential (ECP) for oxygen. Emission spectrum at T =350 K was simulated, vibrational transition moments were eomputed and tabulated, see Fig. 4. 

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