© 2017 Chemsoft
Selected from Chemsoft's Programs for Spectroscopy: Specdos
package. The programs are mainly commented MathCad™ .mcd files, some are duplicated in Pascal. The content specializes in (Proton-)NMR-, and Fourier Transform IR-Spectroscopy. Included are programs to analyse measured Rotation-Vibration bands of diatomic molecules in order to determine their spectroscopic constants and structure.
program Spin solves the Schrödinger equation of the given spinsystem of up to 8 spin-1/2 nuclei, given chemical shifts and spin-spin coupling constants. The underlying theory is commented in the source code. With NMRplot the computed spectrum is plotted by overlaying the calculated 'stick'-plot with a Lorentzian line shape and can be compared to an experimental spectrum. A measured 3-spin NMR-spectrum can be analyzed with NMRfit which allows to extract chemical shifts and spin-spin coupling constants by least-squares fitting of a measured with a simulated spectrum.
Fourier Transform IR-spectroscopy is demonstrated. The program interactively generates a timeseries of intensities after a white light pulse. This is then transformed to produce an IR-spectrum.
With the Quantum Chemical programs on another page you can compute Infrared-, Raman-, NMR-, and UV/Vis-spectra of molecules composed of several dozens of atoms and plot the spectra. Normal Mode vibrations can be animated out of those applications with the help of clickable tools. Don't get too excited, however: Some of the predictions are poor, especially for UV/Vis transitions, unless you go to highly sophisticated methodology which usually means: Supercomputers!