Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics

2023-09-28T16:57:42+02:00Tags: , , , |

Authors: Valdes, Alvaro; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY Publication date: 2023/06/30 DOI: 10.1002/jcc.27110 Abstract: We report new results on the translational-rotational (T-R) states of the CO2 molecule inside the sI clathrate-hydrate cages. We adopted the multiconfiguration time-dependent Hartree methodology to solve the nuclear molecular Hamiltonian, and to address issues on the [...]