Higher Excited States in Multiphoton Photochemical Reactions “Hint” Toward Rapid Chemistry

2014 ◽  
Vol 5 (15) ◽  
pp. 2586-2587 ◽  
Author(s):  
J. Kerry Thomas
Keyword(s):  
Excited States ◽  
Photochemical Reactions ◽  
Higher 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>

Evaluation of Luminescence Decay Measurements Probed on Pure and Doped Pt(IV) Hexahalogeno Complexes. II. Molecular Properties Obtained from Temperature Dependent Lifetime Curves

1997 ◽  
Vol 52 (5) ◽  
pp. 447-456
Author(s):  
Ingo Biertümpel ◽  
Hans-Herbert Schmidtke
Keyword(s):  
Excited States ◽  
Ground State ◽  
Energy Levels ◽  
Decay Rates ◽  
Rate Equations ◽  
Temperature Dependent ◽  
Lifetime Measurements ◽  
Thermally Activated ◽  
Ground State Energies ◽  
Higher Excited States

Abstract Lifetime measurements down to nearly liquid helium temperatures are used for determining energy levels and transition rates between excited levels and relaxations into the ground state. Energies are obtained from temperature dependent lifetimes by fitting experimental curves to model functions pertinent for thermally activated processes. Rates are calculated from solutions of rate equations. Similar parameters for pure and doped Pt(IV) hexahalogeno complexes indicate that excited levels largely belong to molecular units. Some of the rates between excited states are only somewhat larger than decay rates into the ground state, which is a consequence of the polyexponential decay measured also at low temperature (2 K). In the series of halogen complexes, the rates between spinorbit levels resulting from 3T1g increase from fluorine to bromine, although energy splittings become larger. Due to the decreasing population of higher excited states in this series, K^PtFö shows a tri-exponential, K2PtCl6 a bi-exponential and FoPtBr6 a mono-exponential decay. In the latter case the population density of higher excited states relaxes so fast that emission occurs primarily from the lowest excited Γ3(3T1g) level. Phase transitions and emission from chromophores on different sites can also be observed.

scholarly journals Temporal mapping of photochemical reactions and molecular excited states with carbon specificity

2016 ◽  
Vol 16 (4) ◽  
pp. 467-473 ◽  
Author(s):  
K. Wang ◽  
P. Murahari ◽  
K. Yokoyama ◽  
J. S. Lord ◽  
F. L. Pratt ◽  
...  
Keyword(s):  
Excited States ◽  
Photochemical Reactions ◽  
Molecular Excited States

Infrared spectrum of the CO–Ne complex: long-path diode laser observations of higher excited states

1998 ◽  
Vol 93 (2) ◽  
pp. 253-262 ◽  
Author(s):  
A. R. W. McKELLAR M.-C. CHAN
Keyword(s):  
Infrared Spectrum ◽  
Diode Laser ◽  
Excited States ◽  
Higher Excited States

Spin assignments for some higher excited states in34S

1972 ◽  
Vol 5 (7) ◽  
pp. 1073-1089 ◽  
Author(s):  
G D Jones ◽  
E M Jayasinghe ◽  
P J Mulhern ◽  
I G Main ◽  
P J Twin
Keyword(s):  
Excited States ◽  
Higher Excited States

Spectroscopic proprieties of the ground and the higher excited states of the KCs

2020 ◽  
Vol 53 (23) ◽  
pp. 235102
Author(s):  
Héla Habli ◽  
Leila Mejrissi ◽  
Soulef Jellali ◽  
Brahim Oujia
Keyword(s):  
Excited States ◽  
Higher Excited States

scholarly journals Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

2019 ◽  
Vol 21 (31) ◽  
pp. 16981-16988 ◽  
Author(s):  
M. Nazari ◽  
C. D. Bösch ◽  
A. Rondi ◽  
A. Francés-Monerris ◽  
M. Marazzi ◽  
...  
Keyword(s):  
Excited State ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Ultrafast Dynamics ◽  
Simultaneous Presence ◽  
Conical Intersections ◽  
Polycyclic Aromatic ◽  
Adiabatic Transitions ◽  
Proper Interpretation ◽  
Higher Excited States

Proper interpretation of phenanthrene's and similar PAHs’ photocycle relies on two higher excited state relaxations due to the simultaneous presence of non-adiabatic and adiabatic transitions.

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