scholarly journals Electronic excited states of benzene in interaction with water clusters: influence of structure and size

2021 ◽  
Vol 140 (6) ◽  
Author(s):  
Nadia Ben Amor ◽  
Eric Michoulier ◽  
Aude Simon
Keyword(s):  
Excited States ◽  
Water Clusters ◽  
Electronic Excited States

IR spectroscopy of 2-fluoropyridine–water clusters in the electronic excited states

2007 ◽  
Vol 442 (1-3) ◽  
pp. 7-11 ◽  
Author(s):  
Yoshinori Nibu ◽  
Ryosuke Marui ◽  
Hiroko Shimada
Keyword(s):  
Ir Spectroscopy ◽  
Excited States ◽  
Water Clusters ◽  
Electronic Excited States

Solvation effects on electronic excited states of methanol: A study of neat and mixed methanol/water clusters

2002 ◽  
Vol 116 (13) ◽  
pp. 5738-5745 ◽  
Author(s):  
E. S. Wisniewski ◽  
M. A. Hershberger ◽  
A. W. Castleman
Keyword(s):  
Excited States ◽  
Water Clusters ◽  
Solvation Effects ◽  
Electronic Excited States

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>

The structure of electronic excited states in trans‐stilbene: Picosecond transient Stokes and anti‐Stokes Raman spectra

1984 ◽  
Vol 81 (8) ◽  
pp. 3438-3443 ◽  
Author(s):  
Terry L. Gustafson ◽  
Dale M. Roberts ◽  
Donald A. Chernoff
Keyword(s):  
Excited States ◽  
Raman Spectra ◽  
Electronic Excited States ◽  
Trans Stilbene ◽  
In Trans ◽  
Anti Stokes

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

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
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