Vibrational spectra and physico-chemical properties of astrophysical analogs

Literature Information

Publication Date 2017-09-06
DOI 10.1039/C7CP04695B
Impact Factor 3.676
Authors

Pedro C. Gómez, Rafael Escribano


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Abstract

We undertake in this paper a theoretical study based on DFT methodology of amorphous solids formed by methane, water and nitrogen in a ratio of 1 : 3 : 3. By varying the size of the cell containing this mixture of molecules, we study the effect of the corresponding cell volume and density on the predicted IR spectra, in particular on the hydrogen bond modes. Also the relative stability of the structures as a function of the density is studied. We have enclosed a large density range, from a very low value that simulates a gas-phase mixture, to values corresponding to solids under fairly high internal stress, with an intermediate range that could be expected to cover the values of mixtures at astronomical conditions. The variation of the energy at constant temperature with the volume of the unit cell fits well to a Morse function, which allows finding an equation of state for the material in the range of volumes studied here.

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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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