Chemistry
Universität Heidelberg
Physikalisch-Chemisches Institut, Theoretische Chemie
We propose the calculation of the linear absorption spectrum of the extended zundel cation (protonated water hexamer) in the infrared regime using full-dimensional quantum-mechanical wavefunctions. Recently, the group of Dominik Marx (Bochum University) developed a library routine based on machine learning for calulating the potential energy surface and dipole moments for this system. To plan to use this surface but need to re-cast the output of the routine into a sum-of-products form, i.e., a compact tensor representation. This is a highly demanding task. Once having compact representations of the potential and dipole surcaces we plan to calculate the absorpion spectra and assign peaks using the Heidelberg MCTDH package