Computer Simulation of Electronic Absorption Spectra The deconvolution of electronic absorption spectra into Gaussian components is well known.',2 The analyses are usually performed with computer programs (such as BIGAUSSZ)which use the observed spectra as input. These programs yield the required (or desired) number oi component absorption bands. Unfortunately, the appropriate component band intensities, oscillator strengths which are related to the transition moments, are not always obtained. In order to check available programs, facilitate Gaussian analyses of electronic spectra and calculate observed electronic spectra from transition moment calculations we have written a computer program which takes the molar absorptivity, band wavelength maximum, band width a t half-height and wavelength range over which a band is spread for any number of band components and calculates the resultant electronic absorption spectrum. The program has been written in Fortran IV and is suitable for the IBM 1130 as well as larger computers. The output consists of the input parameters, calculated band components and oscillator strengths, the resultant absorption spectrum, and the normalized resultant spectrum is plotted. Print-plot and Calcomp plat versions of the program are available upon request. With slight modification the program is applicable to gas chromatography curves or any other curves which can he approximated as Gaussian functions. Jbreensen. C. K.. Aeto Chem. Scond.., 8.~1495 (1964). , ,~~~~~ ~ d a i i t aP.E., , ~ d p p e r lS. , J., and Fackler, Jr., J. P.,'J. Znarg. Nuel. Chem., 30,2139 (1968) Author to whom correspondence should be addressed. ~~
Earl R.Price Henry J. Stoklosa John R. Wasson3 University of Kentucky Lexington, Kentucky 40506
Volume 50. Number 3.March 1973
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