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

• Iwasa, Takeshi

• Takenaka, Masato

• Taketsugu, Tetsuya

抄録

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.

収録刊行物

• Journal of chemical physics

  Journal of chemical physics 144 (12), 124116-, 2016-03-29

  American Institute of Physics (AIP)

詳細情報

• CRID: 1050845763950595840
• NII論文ID: 120005981519
• HANDLE: 2115/64894
• ISSN: 00219606
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles