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

Authors: Á Valdés, A Cabrera‐Ramírez, …

DOI: 10.1002/jcc.27110 https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27110

Date: 2023-09-14 21:26:44

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Abstract: We report new results on the translational‐rotational (T‐R) states of the CO 2 molecule inside the sI clathrate‐hydrate cages. We adopted the multiconfiguration time‐dependent Hartree …