Encapsulation of a Water Molecule inside C(60) Fullerene: The Impact of Confinement on Quantum Features

[Image: see text] We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational–rotational–vibrational states and energies of light-molecule endofullene...

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Detalles Bibliográficos
Autores principales: Carrillo-Bohórquez, Orlando, Valdés, Álvaro, Prosmiti, Rita
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444341/
https://www.ncbi.nlm.nih.gov/pubmed/34420292
http://dx.doi.org/10.1021/acs.jctc.1c00662

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444341/
https://www.ncbi.nlm.nih.gov/pubmed/34420292
http://dx.doi.org/10.1021/acs.jctc.1c00662

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