Sum-frequency vibrational spectroscopy of limonene chiral liquids due to the nonadiabatic effect

文献情報

出版日 2018-02-01

DOI 10.1039/C7CP08473K

インパクトファクター 3.676

著者

Ren-hui Zheng, Wen-mei Wei, Meng Xu, Qiang Shi

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要旨

Using quantum computations we study sum-frequency vibrational spectroscopy of limonene chiral liquids due to the nonadiabatic effect in the non-resonant case for the first time. The nonadiabatic effect has an important impact on non-resonant antisymmetric polarizability and chiral sum-frequency vibrational spectroscopy. The theoretical spectroscopy agrees with the experimental spectroscopy. However, the nonadiabatic effect only has a small influence on non-resonant Raman. Bulk sum-frequency vibrational spectroscopy may become a powerful method of investigating the nonadiabatic effect and the nonradiative transition between excited electronic states for chiral molecules.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.