Wavepacket Studies of the Water-Dimer - Insights from Exact Quantum Dynamics

Explore the intricacies of water-dimer interactions in this 32-minute Lennard-Jones Centre discussion group seminar by Dr. Steve Ndengué from the ICTP East African Institute for Fundamental Research. Delve into the fundamental importance of water complexes and clusters in understanding condensed phases. Examine recent developments in characterizing the infrared spectrum stretch region of the water-dimer (H2O-H2O) through accurate wavepacket quantum dynamics simulations. Learn how these simulations, performed on a 12D Potential Energy and Dipole Moment Surface obtained at the CCSD level of theory, revisit the water-dimer infrared spectrum in the OH-stretch region. Gain insights into the vibrational origin of experimentally observed structures, the contribution of ground vibrational and excited rotational states to spectroscopic signatures, and the validation of prior theoretical descriptions. Discover how this research addresses recent publications that raised questions about the assignment of structures in the low-temperature infrared spectrum of the dimer.

Wavepacket studies of the water-dimer: insights from exact quantum dynamics