標題: Electronic sum-frequency generation (ESFG) spectroscopy: theoretical formulation of resonances with symmetry-allowed and symmetry-forbidden electronic excited states
作者: Lin, Chih-Kai
Lei, Jian
Lin, Yu-De
Lin, Sheng Hsien
應用化學系
Department of Applied Chemistry
關鍵字: Sum-frequency generation;electronic excited state;symmetry-forbidden transition;vibronic coupling;acetone
公開日期: 1-Jan-2017
摘要: 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. [GRAPHICS] .
URI: http://dx.doi.org/10.1080/00268976.2017.1287437
http://hdl.handle.net/11536/145857
ISSN: 0026-8976
DOI: 10.1080/00268976.2017.1287437
期刊: MOLECULAR PHYSICS
Volume: 115
起始頁: 1803
結束頁: 1812
Appears in Collections:Articles