Computational analysis of the quadrupole contribution in the second-harmonic generation spectroscopy for the water/vapor interface

Shiratori Kazuya, Shoichi Yamaguchi, Tahei Tahara, Akihiro Morita

研究成果: Article査読

14 被引用数 (Scopus)

抄録

Second-order susceptibility for water/vapor interface is calculated theoretically using molecular dynamics simulation, which considers both the dipole and quadrupole contributions. We find that the nonresonant second harmonic generation (SHG) signal is dominated by the quadrupole contribution from the bulk. We also elucidate the fact that the nonresonant susceptibility tends to be negative in general, irrespective of the molecular orientation. The present argument for SHG is commonly applicable to the nonresonant vibrational sum-frequency generation (SFG) spectra, and should be valid for other liquid interfaces.

本文言語English
論文番号064704
ジャーナルJournal of Chemical Physics
138
6
DOI
出版ステータスPublished - 2013 2月 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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