scholarly journals Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

2021 ◽  
pp. 5132-5137
Author(s):  
Mikael Scott ◽  
Dirk R. Rehn ◽  
Patrick Norman ◽  
Andreas Dreuw
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Circular Dichroism Spectra ◽  
Third Order ◽  
Electronic Circular Dichroism ◽  
Polarization Propagator ◽  
The Third ◽  
Construction Scheme ◽  
Order Algebraic ◽  
Circular Dichroïsm

Near-Infrared Combination and Overtone Bands of CH in CHX3, CHX2—CHX2, and CHX2—CX2—CHX2

2005 ◽  
Vol 59 (11) ◽  
pp. 1393-1398 ◽  
Author(s):  
Reikichi Iwamoto ◽  
Akishi Nara ◽  
Toshihiko Matsuda
Keyword(s):  
Excited State ◽  
Near Infrared ◽  
Present Report ◽  
Spectral Characteristics ◽  
The Other ◽  
Coupled Modes ◽  
Third Order ◽  
The Third ◽  
Combination Bands ◽  
Deformation Modes

In the present report we studied spectral characteristics of the near-infrared combination and overtone bands of CH vibrations of a CH sequence. The near-infrared bands of the CH in CHX3 (X, halogen), which were interpreted in terms of the CH stretching and CH deformation fundamentals without any ambiguity, typically showed how the frequency and intensity of a combination or an overtone depend on the vibrational excited state. In the CH–C–CH of CHX2CX2CHX2, the vibrations of one CH are isolated from those of the other CH, and the combination and overtone bands were similarly interpreted as those of the CH, although each of the combination bands was split into two because of non-degeneracy of the CH deformation. In the CH–CH of CHX2CHX2, the CH deformations only have coupled modes. The first combination showed four narrowly separate bands, which were reasonably interpreted on the basis of the CH stretching and the coupled CH deformation modes. We demonstrated that the first combination of coupled modes as well as the combination of up to, at least, the third order of isolated modes have the nature of the characteristic bands.

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