Electronic sum-frequency generation (ESFG) spectroscopy: theoretical formulation of resonances with symmetry-allowed and symmetry-forbidden electronic excited states
Journal
Molecular Physics
Journal Volume
115
Journal Issue
15-16
Pages
1803-1812
Date Issued
2017
Author(s)
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. ? 2017 Informa UK Limited, trading as Taylor & Francis Group.
Subjects
acetone; electronic excited state; Sum-frequency generation; symmetry-forbidden transition; vibronic coupling
Other Subjects
Acetone; Complexation; Density functional theory; Electric excitation; Interferometry; Molecular orientation; Molecular vibrations; Plasma theory; Resonance; Condon approximation; Electronic excited state; Forbidden transitions; Sum frequency generation; Sum-frequency generation spectroscopy; Theoretical formulation; Transition dipole moments; Vibronic coupling; Excited states
Type
journal article