ÉTUDE THÉORIQUE DES PERTURBATIONS HOMOGÈNES : I. APPLICATION AUX INTERACTIONS Π–Π ET Δ–Δ DE NO

1966 ◽  
Vol 44 (8) ◽  
pp. 1677-1683 ◽  
Author(s):  
P. Felenbok ◽  
H. Lefebvre-Brion
Keyword(s):  
Excited States ◽  
Electrostatic Interaction ◽  
Theoretical Interpretation ◽  
Electron Configuration ◽  
Overlap Integral ◽  
Morse Functions ◽  
Electronic Excited States ◽  
Experimental Values ◽  
Semi Empirical ◽  
Lcao Mo

A theoretical interpretation of homogeneous perturbations is proposed for the case of two electronic excited states that differ strongly in electron configuration. The interaction parameter H can be expressed in terms of the vibrational overlap integral and the electrostatic interaction between the two states. In the case of the Π–Π and Δ–Δ interactions in the spectrum of the NO molecule, a semi-empirical calculation of this parameter is made, using Morse functions for the vibrational part and the LCAO-MO SCF function for the electronic part. The comparison with the "experimental" values given by Lagerqvist and Miescher supports this interpretation.

Excited State Tracking During the Relaxation of Coordination Compounds

2018 ◽  
Author(s):  
Juan Sanz García ◽  
Martial Boggio-Pasqua ◽  
Ilaria Ciofini ◽  
Marco Campetella
Keyword(s):  
Excited State ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Complex Nature ◽  
Electronic Excited States ◽  
Ruthenium Nitrosyl ◽  
State Tracking ◽  
Energy Surfaces ◽  
Electronic Wavefunction

<div>The ability to locate minima on electronic excited states (ESs) potential energy surfaces (PESs) both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic excited states close in energy, but also due to the complex nature of the excited states involved. In this article, we present a simple yet powerful method to follow an excited state of interest during a structural optimization in the case of TMC, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wavefunction overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium-nitrosyl complex which is very problematic with standard approaches.</div>

scholarly journals Erratum to: Theoretical Study of the Electronic Excited States and Fluorescence Spectra of Squaraine in Solution

2014 ◽  
Vol 43 (9-10) ◽  
pp. 1644-1644
Author(s):  
Hitoshi Ozawa ◽  
Kazunori Yashiro ◽  
Takuma Yamamoto ◽  
Satoshi Yabushita
Keyword(s):  
Excited States ◽  
Fluorescence Spectra ◽  
Theoretical Study ◽  
Electronic Excited States

scholarly journals DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

2014 ◽  
Vol 12 (2) ◽  
pp. 153-163
Author(s):  
Viktor Anishchenko ◽  
Vladimir Rybachenko ◽  
Konstantin Chotiy ◽  
Andrey Redko
Keyword(s):  
Vibrational Spectra ◽  
Basis Sets ◽  
Heavy Atoms ◽  
Wide Range ◽  
Complete Assignment ◽  
Key Factor ◽  
Polarization Functions ◽  
Experimental Values ◽  
Semi Empirical ◽  
Good Agreement

AbstractDFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.

Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion

ChemPhysChem ◽  
2005 ◽  
Vol 6 (3) ◽  
pp. 503-510 ◽  
Author(s):  
Begoña Milián ◽  
Rosendo Pou-Amérigo ◽  
Manuela Merchán ◽  
Enrique Ortí
Keyword(s):  
Excited States ◽  
Radical Anion ◽  
Theoretical Study ◽  
Electronic Excited States

Spectroscopy of the electronic excited states of thioxophosphane, HPS, and of its deuterated species

2018 ◽  
Vol 149 (16) ◽  
pp. 164303 ◽  
Author(s):  
B. Mehnen ◽  
R. Linguerri ◽  
S. Ben Yaghlane ◽  
M. Mogren Al Mogren ◽  
A. Elmarghany ◽  
...  
Keyword(s):  
Excited States ◽  
Electronic Excited States
Sign in / Sign up

Export Citation Format

Share Document