is it possible to calculate photoelectron Circular dichroism (PECD) using quantum chemistry?
Photoelectron circular dichroism (PECD) is a phenomenon that occurs when a molecule is irradiated with circularly polarized light, resulting in a difference in the yield of photoelectrons emitted from the molecule depending on the handedness of the circular polarization. PECD can be used to study the chiral properties of molecules, and is sensitive to the electronic and geometric structure of the molecule.
To calculate PECD using quantum chemistry, one can use a multi-reference configuration interaction (MRCI) approach, which is a method for treating electron correlation in molecules. MRCI calculations can be used to calculate the transition dipole moments for different electronic states, which are needed to calculate the PECD signal.
Another approach is time-dependent density functional theory (TD-DFT) which is a first-principle method to calculate PECD signal. TD-DFT can be used to calculate the transition dipole moments, and the PECD signal can be calculated by comparing the transition dipole moments for different electronic states.
It is important to note that the PECD signal is usually very small and difficult to measure experimentally and so it is important to use high level of theory and a good basis set to obtain accurate results.
Thank you Professor Ponniah Vajeeston for your quick and informative reply.
The calculation of PECD using quantum chemistry involves several steps:
- Badges
- Science topic
- Similar topics
- Biological Science
- Molecular Biology
- Biomolecules
- Proteins