Semiclassical Wave Packet Dynamics with Electronic Structure Computed on the Fly:  Application to Photophysics of Electronic Excited States in Condensed Phase

1999 ◽  
Vol 103 (47) ◽  
pp. 9469-9474 ◽  
Author(s):  
Alfredo E. Cárdenas ◽  
Roman Krems ◽  
Rob D. Coalson
Keyword(s):  
Electronic Structure ◽  
Wave Packet ◽  
Excited States ◽  
Condensed Phase ◽  
Electronic Excited States ◽  
Wave Packet Dynamics

Electronic structure and spectra of (Cu2O)n–H2O complexes

2015 ◽  
Vol 17 (1) ◽  
pp. 428-433 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Jerry Whitten
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Surface Structure ◽  
Excited States ◽  
Electronic Excited States ◽  
Mesh Surface

(Cu2O)n clusters form nanobarrels with a square mesh surface structure. Low-lying charge-transfer electronic excited states of (Cu2O)n–H2O are determined.

Selective observation of the wave-packet dynamics in the excited states at KBrFcenters by luminescence experiments

2006 ◽  
Vol 73 (16) ◽  
Author(s):  
Takeshi Koyama ◽  
Youtarou Takahashi ◽  
Makoto Nakajima ◽  
Tohru Suemoto
Keyword(s):  
Wave Packet ◽  
Excited States ◽  
Wave Packet Dynamics

THE EFFECT OF THE COUPLING BETWEEN VALENCE STATE B2Π AND RYDBERG STATE C2Π ON THE ABSORPTION SPECTRUM OF THE NO MOLECULE

2006 ◽  
Vol 05 (04) ◽  
pp. 743-752 ◽  
Author(s):  
YONG-CHANG HAN ◽  
SEN-MING WANG ◽  
KAI-JUN YUAN ◽  
SHU-LIN CONG
Keyword(s):  
Absorption Spectrum ◽  
Wave Packet ◽  
Excited States ◽  
Valence State ◽  
Rydberg State ◽  
The Other ◽  
Wave Packet Dynamics ◽  
Quantum Wave ◽  
Dynamics Method

The effect of the coupling between the valence state B 2Π and the Rydberg state C 2Π on the absorption spectrum of the NO molecule is studied by using the quantum wave packet dynamics method. The results show that the coupling between the valence state B 2Π and the Rydberg state C 2Π affects the C 2Π ← X 2Π absorption spectrum both in the intensity and on the location of spectrum peaks. The dynamics of the wave packet of the excited states is also described. One part of the wave packet evolves on the Rydberg state C 2Π and the other is trapped in the valence state B 2Π.

scholarly journals Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

2019 ◽  
Vol 151 (12) ◽  
pp. 124114 ◽  
Author(s):  
Shota Tsuru ◽  
Marta L. Vidal ◽  
Mátyás Pápai ◽  
Anna I. Krylov ◽  
Klaus B. Møller ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Wave Packet ◽  
Time Resolved ◽  
X Ray ◽  
Absorption Fine ◽  
Wave Packet Dynamics ◽  
Dynamics Simulations ◽  
X Ray Absorption

Quantum chemical study of the electronic structure of NiCH2+ in its ground state and low-lying electronic excited states

2005 ◽  
Vol 122 (4) ◽  
pp. 044313 ◽  
Author(s):  
Sébastien Villaume ◽  
Chantal Daniel ◽  
Alain Strich ◽  
S. Ajith Perera ◽  
Rodney J. Bartlett
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Ground State ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
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>

scholarly journals Wave packet dynamics in Yang-Mills theory

1995 ◽  
Vol 52 (4) ◽  
pp. 2402-2411 ◽  
Author(s):  
C. R. Hu ◽  
S. G. Matinyan ◽  
B. Müller ◽  
A. Trayanov ◽  
T. M. Gould ◽  
...  
Keyword(s):  
Wave Packet ◽  
Yang Mills ◽  
Wave Packet Dynamics
Sign in / Sign up

Export Citation Format

Share Document