Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

2004 ◽  
Vol 120 (24) ◽  
pp. 11564-11577 ◽  
Author(s):  
Johannes Neugebauer ◽  
Bernd A. Hess
Keyword(s):  
Perturbation Theory ◽  
Raman Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Resonance Raman ◽  
Time Dependent ◽  
Multireference Perturbation Theory ◽  
Resonance Raman Spectra ◽  
Dependent Density

scholarly journals Short-Time Photodissociation Dynamics of 1-Chloro-2-Iodoethane From Resonance Raman Spectroscopy

1999 ◽  
Vol 19 (1-4) ◽  
pp. 71-74 ◽  
Author(s):  
Xuming Zheng ◽  
David Lee Phillips
Keyword(s):  
Raman Spectroscopy ◽  
Absorption Spectrum ◽  
Raman Spectra ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Time Dependent ◽  
Internal Excitation ◽  
Band Absorption ◽  
Resonance Raman Spectra ◽  
Short Time

We have obtained A-band absorption resonance Raman spectra of 1-chloro-2- iodoethane in cyclohexane solution. We have done preliminary time-dependent wavepacket calculations to simulate the resonance Raman intensities and absorption spectrum in order to learn more about the short-time photodissociation dynamics. We compare our preliminary results for 1-chloro-2-iodoethane with previous resonance Raman results for iodoethane and find that there appears to be more motion along non- C—I stretch modes for 1-chloro-2-iodoethane than for iodoethane. This is consistent with results of TOF photofragment spectroscopy experiments which indicate much more internal excitation of the photoproducts from 1-chloro-2-iodoethane photodissociation than the photoproducts from iodoethane photodissociation.

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