Optical response theory based on the interaction between nonuniform electric field and molecular vibrations

2014 Fiscal Year Final Research Report

• Project/Area Number: 25810008
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Hokkaido University (2014); Keio University (2013)
• Principal Investigator: IWASA Takeshi 北海道大学, 理学(系)研究科(研究院), 助教 (80596685)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 近接場光 / 振動分光 / 電子状態計算 / 多重極ハミルトニアン

Outline of Final Research Achievements

A theoretical method for the interaction between an electric nearfield in close proximity of a nanomaterial and molecular vibrations has been developed. Nearfields can hardly be described in the dipole approximation due to sharp intensity gradient and their lines of electric force whose distribution depend strongly on the structure of a nanomaterial, the source of nearfield. Here the interaction between an arbitrary shape of electric fields and molecular vibrations is formulated starting from the multipole Hamiltonian and a program code that utilizes the outputs of electronic structure codes is developed. Using this program, vibrational excitations by nearfields for single molecules in the gas phase or adsorbed on a metal cluster are studied and the effects of the near-fields such as the intensity gradients and field distributions are discussed.

Free Research Field

分子物理学