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

DOI PDF 被引用文献2件
  • Takeshi Iwasa
    Hokkaido University Department of Chemistry, Faculty of Science, , Sapporo 060-0810, Japan
  • Masato Takenaka
    Hokkaido University Department of Chemistry, Faculty of Science, , Sapporo 060-0810, Japan
  • Tetsuya Taketsugu
    Hokkaido University Department of Chemistry, Faculty of Science, , Sapporo 060-0810, Japan

抄録

<jats:p>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.</jats:p>

収録刊行物

被引用文献 (2)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ