Vibrational analysis of trans -stilbene in the excited singlet state by time-dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra

2008 ◽  
Vol 39 (11) ◽  
pp. 1584-1591 ◽  
Author(s):  
Kyosuke Tsumura ◽  
Kazuhiko Furuya ◽  
Akira Sakamoto ◽  
Mitsuo Tasumi
Keyword(s):  
Density Functional ◽  
Singlet State ◽  
Vibrational Analysis ◽  
Density Functional Theory Calculations ◽  
Excited Singlet ◽  
Excitation Spectra ◽  
Fluorescence Excitation ◽  
Functional Theory ◽  
Fluorescence Excitation Spectra ◽  
Trans Stilbene

Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0 and S1 PES along the CeCe and Ce–Cph torsions

2017 ◽  
Vol 19 (36) ◽  
pp. 25095-25104 ◽  
Author(s):  
Giorgio Orlandi ◽  
Marco Garavelli ◽  
Francesco Zerbetto
Keyword(s):  
Low Energy ◽  
Excitation Spectra ◽  
Fluorescence Excitation ◽  
Vibronic Structure ◽  
Supersonic Beams ◽  
Fluorescence Excitation Spectra ◽  
Trans Stilbene

We analyze the highly resolved vibronic structure of the low energy (≤200 cm−1) region of the fluorescence and fluorescence excitation spectra of trans-stilbene in supersonic beams.

Density Functional Calculations on the Metal-Polymer Interfaces

1993 ◽  
Vol 304 ◽  
Author(s):  
A. Selmani ◽  
A. Ouhlal ◽  
A. Yelon
Keyword(s):  
Density Functional ◽  
Vibrational Analysis ◽  
Density Functional Theory Calculations ◽  
Energy Difference ◽  
Stable Configuration ◽  
Polymer Interfaces ◽  
Functional Theory ◽  
Model Molecule ◽  
Spin Polarisation ◽  
Metal Polymer

AbstractBonding of chromium to the polyimide, PMDA-ODA, surface is still subject to debate. In an attempt to clarify this problem, we have performed density functional theory calculations on a model molecule, phthalimide, which contains the most reactive functionalities of the polyimide PMDA part. Considering only the low spin case, we find that chromium bonds preferentially to the phenyl ring. However, when we release the spin polarisation and optimise the structure, we find that the absolute stable configuration is that of chromium in a quintet state at a carbonyl group. The energy difference is 0.30 eV. The complete optimised structures are determined. The infrared spectrum have been calculated for phthalimide and compared to experimental spectra. The agreement is excellent. A vibrational analysis for the Cr/phthalimide system, in both configurations (Cr on C=O and Cr on phenyl), in their stable spin states, is presented.

scholarly journals Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

2021 ◽  
Author(s):  
Omri Abarbanel ◽  
Julisa Rozon ◽  
Geoffrey Hutchison
Keyword(s):  
Ground State ◽  
Conjugated Polymer ◽  
Density Functional ◽  
Singlet State ◽  
Density Functional Theory Calculations ◽  
Open Shell ◽  
Singlet Ground State ◽  
Functional Theory ◽  
Triplet Ground State ◽  
Homo Lumo

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These polymers are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO-LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper we use density functional theory calculations to explore the design rules that govern the creation of a ground state triplet conjugated polymer, and find that a small HOMO-LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of pro-quinoidal character. This work can accelerate the discovery of new stable triplet materials by reducing the computa- tional resources needed for electronic-state calculations and the number of potential candidates for synthesis.

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