Theoretical study of the infrared and Raman line shapes of liquid methanol

Literature Information

Publication Date 2010-11-09
DOI 10.1039/C0CP01145B
Impact Factor 3.676
Authors

Renhui Zheng, Yuanyuan Sun, Qiang Shi


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Abstract

Using a combined electronic structure and molecular dynamics simulation method, we calculated the infrared and Raman spectra for the OH vibrations in liquid CH3OH. The vibrational frequencies, transition dipole moments, and transition polarizabilities are obtained from density functional theory calculations and then mapped into an empirical relation to the electric field on the H atom along the OH bond. Vibrational couplings between OH chromophores on different molecules are treated using transition dipole interactions. The simulated infrared and Raman line shapes are in good agreement with experimental observations. We have also shown that the vibrations of non-hydrogen-bonded OH groups contribute significantly to the difference between the IR and Raman line shapes.

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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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