Nanoscale modeling of an embedded multi-shell fullerene and its application to vibrational analysis

2006 ◽  
Vol 44 (17) ◽  
pp. 1156-1163 ◽  
Author(s):  
K. Behfar ◽  
R. Naghdabadi
Keyword(s):  
Vibrational Analysis ◽  
Nanoscale Modeling

Vibrational analysis of the human hand

1976 ◽  
Author(s):  
C. W. Suggs ◽  
John Wayne Mishoe
Keyword(s):  
Vibrational Analysis ◽  
Human Hand

Vibrational Analysis of Cracked Hooks

2017 ◽  
Author(s):  
Eduardo Farinazzo ◽  
Marcus Oliveira Filho ◽  
Emilio Janssen
Keyword(s):  
Vibrational Analysis

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

scholarly journals Ultrafast proton release reaction and primary photochemistry of phycocyanobilin in solution observed with fs-time-resolved mid-IR and UV/Vis spectroscopy

2021 ◽  
Author(s):  
Maximilian Theiß ◽  
Merten Grupe ◽  
Tilman Lamparter ◽  
Maria Andrea Mroginski ◽  
Rolf Diller
Keyword(s):  
Density Functional ◽  
Transient Absorption ◽  
Vibrational Analysis ◽  
Density Functional Theory Calculations ◽  
Chem Phys ◽  
Molecular Structures ◽  
Ir Absorption ◽  
Time Resolved ◽  
Time Constants ◽  
Vis Spectroscopy

AbstractDeactivation processes of photoexcited (λex = 580 nm) phycocyanobilin (PCB) in methanol were investigated by means of UV/Vis and mid-IR femtosecond (fs) transient absorption (TA) as well as static fluorescence spectroscopy, supported by density-functional-theory calculations of three relevant ground state conformers, PCBA, PCBB and PCBC, their relative electronic state energies and normal mode vibrational analysis. UV/Vis fs-TA reveals time constants of 2.0, 18 and 67 ps, describing decay of PCBB*, of PCBA* and thermal re-equilibration of PCBA, PCBB and PCBC, respectively, in line with the model by Dietzek et al. (Chem Phys Lett 515:163, 2011) and predecessors. Significant substantiation and extension of this model is achieved first via mid-IR fs-TA, i.e. identification of molecular structures and their dynamics, with time constants of 2.6, 21 and 40 ps, respectively. Second, transient IR continuum absorption (CA) is observed in the region above 1755 cm−1 (CA1) and between 1550 and 1450 cm−1 (CA2), indicative for the IR absorption of highly polarizable protons in hydrogen bonding networks (X–H…Y). This allows to characterize chromophore protonation/deprotonation processes, associated with the electronic and structural dynamics, on a molecular level. The PCB photocycle is suggested to be closed via a long living (> 1 ns), PCBC-like (i.e. deprotonated), fluorescent species.

Vibrational analysis of polyacetylene and copoly(acetylene+acetylene‐d2): In‐plane vibrations of trans‐polyene chains

1986 ◽  
Vol 84 (5) ◽  
pp. 2882-2890 ◽  
Author(s):  
Hideo Takeuchi ◽  
Yukio Furukawa ◽  
Issei Harada ◽  
Hideki Shirakawa
Keyword(s):  
Vibrational Analysis
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