Simulation of Raman Spectra with the program TROVE

• Applicant: Professor Per Jensen, Ph.D. (†)
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2016 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 320461887

The project aims at the development of methods for theoretical simulation of molecular Raman spectra. The existing program system TROVE (Theoretical ROtation-Vibration Energies) is to be extended so as to allow such simulations. A first application to the methyl radical CH3 is planned.

• DFG Programme: Research Grants
• International Connection: United Kingdom
• Cooperation Partner: Professor Dr. Sergey Yurchenko