Electronic sum-frequency generation (ESFG) spectroscopy: Theoretical formulation of resonances with symmetry-allowed and symmetry-forbidden excited states

Chih-Kai Lin, Jian Lei, Yu-De Lin, Sheng Hsien Lin

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

Sum-frequency generation spectroscopy is a powerful tool for analysing molecular species and orientation configurations on a surface or an interface. In addition to conventional vibrational resonant techniques, the electronic resonant (electronic sum-frequency generation [ESFG]) ones have been developed recently. We have established the theoretical formulation of ESFG spectroscopy based on the susceptibility approach, considering resonances with both symmetry-allowed and symmetry-forbidden electronic excited states; derivatives of transition dipole moments and vibronic couplings beyond the Condon approximation were included. With the aid of density functional theory computations, simulated ESFG spectra in resonances with both types of excited states of acetone are demonstrated.
Original languageEnglish
Pages (from-to)1803-1812
Number of pages10
JournalMolecular Physics
Volume115
Issue number15-16
DOIs
StatePublished - 2017

Keywords

  • Sum-frequency generation; electronic excited state; symmetry-forbidden transition; vibronic coupling; acetone
  • VIBRATIONAL SPECTROSCOPY; MOLECULAR THEORY; VIBRONIC SPECTRA; INTERFACE; SURFACE; WATER; ORIENTATION; TRANSITION; ACETONE

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