Molecular Spectroscopy

Computational chemistry can help researchers to find molecular spectra by simulating the electronic and vibrational states of molecules. By solving the Schrödinger equation or using density functional theory (DFT), computational methods can predict the energy levels and transitions that occur when a molecule absorbs or emits electromagnetic radiation.


One way computational chemistry helps find molecular spectra is by calculating electronic absorption spectra. This involves determining the energy levels and transition probabilities associated with electronic transitions, such as those involved in UV-visible spectroscopy. By simulating the electronic structure of a molecule and considering factors such as orbital energies, transition dipole moments, and Franck-Condon factors, computational methods can predict the absorption wavelengths and intensities observed in experimental spectra.

So if you have questions such as,

How to predict molecular spectrum?

How to calculate UV-Vis amd IR spectrum of a molecule?

How to calculate fluorescence and phosphorescence spectrum?

How to apply TD-DFT and CIS technique to find electronic spectrum?

How to find λmax of UV-Vis absorption spectrum?

How to predict molecular spectrum by Gaussian?

How to use Gaussian for NMR spectrum prediction?

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Computational chemistry can also simulate vibrational spectra, such as infrared (IR) and Raman spectra. By calculating the vibrational frequencies and normal modes of a molecule, computational methods can predict the positions and intensities of vibrational bands in these spectra. This information is valuable for identifying functional groups, characterizing chemical bonds, and studying molecular dynamics.

Furthermore, computational chemistry can simulate nuclear magnetic resonance (NMR) spectra. By calculating the magnetic shielding and chemical shifts experienced by atomic nuclei in a molecule, computational methods can predict the positions and relative intensities of NMR peaks. This information helps identify molecular structures, determine stereochemistry, and analyze molecular dynamics.


So if you have questions such as,

What is conical intersection?

How Gaussian can be used to find electronic transitions?

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