- #1
jtassilo
- 14
- 0
Hi,
I want to use mathemiatica to predict the spectrum of compounds with different conformers. The input consists of 4 values: frequency (of each vibration and every conformer), Intensity, Polarizability and total energy (of the conformer).
I now want to plot the frequency vs the Intensity.
1. How do I get mathematica to plot only a vs b if my input is of the format (a, b, c, d)?
2. Next I want to weight each frequency peak using the Boltzmann distribution. So i basically want to get a graph plotting
frequency vs the Intensity*exp(-d/kT)/sum of(exp(-d/kT)).
3. After weighing each peak height with the Boltzmann distribution i want to broaden the frequencies using a gaussian profile, because in real spectra, the peaks have a certain width and are bell shaped and do not consist of single points. The gaussian function is a function of c (the Polarizability).
So in the end I would like to plot a*Function of c vs b*Function of d.
I would greatly
appreciate any help/suggestions.
I want to use mathemiatica to predict the spectrum of compounds with different conformers. The input consists of 4 values: frequency (of each vibration and every conformer), Intensity, Polarizability and total energy (of the conformer).
I now want to plot the frequency vs the Intensity.
1. How do I get mathematica to plot only a vs b if my input is of the format (a, b, c, d)?
2. Next I want to weight each frequency peak using the Boltzmann distribution. So i basically want to get a graph plotting
frequency vs the Intensity*exp(-d/kT)/sum of(exp(-d/kT)).
3. After weighing each peak height with the Boltzmann distribution i want to broaden the frequencies using a gaussian profile, because in real spectra, the peaks have a certain width and are bell shaped and do not consist of single points. The gaussian function is a function of c (the Polarizability).
So in the end I would like to plot a*Function of c vs b*Function of d.
I would greatly
appreciate any help/suggestions.