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Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations : Toward near-field infrared spectroscopy and microscopy

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Title: Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations : Toward near-field infrared spectroscopy and microscopy
Authors: Iwasa, Takeshi Browse this author
Takenaka, Masato Browse this author
Taketsugu, Tetsuya Browse this author
Issue Date: 29-Mar-2016
Publisher: American Institute of Physics (AIP)
Journal Title: Journal of chemical physics
Volume: 144
Issue: 12
Start Page: 124116
Publisher DOI: 10.1063/1.4944937
PMID: 27036436
Abstract: A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems. The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics. (C) 2016 AIP Publishing LLC.
Rights: The following article has been accepted by Journal of chemical physics. After it is published, it will be found at 10.1063/1.4944937.
Type: article
URI: http://hdl.handle.net/2115/64894
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 岩佐 豪

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