Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate

Literature Information

Publication Date 2010-12-16
DOI 10.1039/C0CP01804J
Impact Factor 3.676
Authors

Álvaro Valdés, Geert-Jan Kroes


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Abstract

We report quantum dynamics calculations of the translation-rotation energy levels of one hydrogen molecule inside the small, medium and large cages of the structure H clathrate hydrate. The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method. Some low-lying states are computed for para-H2, ortho-H2, para-D2, ortho-D2 and HD, by block improved relaxation.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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