Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution

2012 ◽  
Vol 14 (25) ◽  
pp. 8791 ◽  
Author(s):  
Jeffrey R. Reimers ◽  
Zheng-Li Cai
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Excited States ◽  
Electronic Excited States

Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2-(tolylazo) imidazole in the gas phase

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64323-64331 ◽  
Author(s):  
Li Zhao ◽  
Pan-Wang Zhou ◽  
Guang-Jiu Zhao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Excited States ◽  
Relaxation Mechanism ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Surface Hopping ◽  
Electronic Excited States ◽  
Comprehensive Picture ◽  
Adiabatic Dynamics

A comprehensive picture of the photoinduced non-adiabatic relaxation dynamics of trans-N-1-methyl-2-(tolylazo) imidazole (trans-MTAI) in different electronic excited states has been revealed using the on-the-fly surface hopping method at the ab initio CASSCF level.

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
Sign in / Sign up

Export Citation Format

Share Document