Spectroscopic interrogation of heterocluster isomerization. I. Simulations of nuclear dynamics and electronic spectroscopy

1992 ◽  
Vol 97 (9) ◽  
pp. 5988-6010 ◽  
Author(s):  
Narda Ben‐Horin ◽  
Uzi Even ◽  
Joshua Jortner
Keyword(s):  
Electronic Spectroscopy ◽  
Nuclear Dynamics ◽  
Spectroscopic Interrogation

scholarly journals Coherent electronic and nuclear dynamics in a rhodamine heterodimer–DNA supramolecular complex

2017 ◽  
Vol 19 (34) ◽  
pp. 23043-23051 ◽  
Author(s):  
M. Cipolloni ◽  
B. Fresch ◽  
I. Occhiuto ◽  
P. Rukin ◽  
K. G. Komarova ◽  
...  
Keyword(s):  
Electronic Spectroscopy ◽  
Supramolecular Complex ◽  
Theoretical Modeling ◽  
Molecular Electronic ◽  
Nuclear Dynamics ◽  
Electronic Coherence

An inter-molecular electronic coherence in a rhodamine heterodimer has been fully characterized by 2D electronic spectroscopy and theoretical modeling.

scholarly journals Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport

2018 ◽  
Vol 115 (15) ◽  
pp. E3342-E3350 ◽  
Author(s):  
Samuel M. Blau ◽  
Doran I. G. Bennett ◽  
Christoph Kreisbeck ◽  
Gregory D. Scholes ◽  
Alán Aspuru-Guzik
Keyword(s):  
Energy Transport ◽  
Transient Absorption ◽  
Electronic Spectroscopy ◽  
Solvation Dynamics ◽  
Nuclear Dynamics ◽  
Light Harvesting Complexes ◽  
Direct Excitation ◽  
Reorganization Energies ◽  
Down Conversion ◽  
Absorption Measurements

The mechanisms controlling excitation energy transport (EET) in light-harvesting complexes remain controversial. Following the observation of long-lived beats in 2D electronic spectroscopy of PC645, vibronic coherence, the delocalization of excited states between pigments supported by a resonant vibration, has been proposed to enable direct excitation transport from the highest-energy to the lowest-energy pigments, bypassing a collection of intermediate states. Here, we instead show that for phycobiliprotein PC645 an incoherent vibronic transport mechanism is at play. We quantify the solvation dynamics of individual pigments using ab initio quantum mechanics/molecular mechanics (QM/MM) nuclear dynamics. Our atomistic spectral densities reproduce experimental observations ranging from absorption and fluorescence spectra to the timescales and selectivity of down-conversion observed in transient absorption measurements. We construct a general model for vibronic dimers and establish the parameter regimes of coherent and incoherent vibronic transport. We demonstrate that direct down-conversion in PC645 proceeds incoherently, enhanced by large reorganization energies and a broad collection of high-frequency vibrations. We suggest that a similar incoherent mechanism is appropriate across phycobiliproteins and represents a potential design principle for nanoscale control of EET.

A GEOMETRIC APPROACH TO DISSIPATION AND ITS APPLICATION TO DISSIPATIVE NUCLEAR DYNAMICS

1984 ◽  
Vol 45 (C6) ◽  
pp. C6-87-C6-94
Author(s):  
H. Reinhardt ◽  
R. Balian ◽  
Y. Alhassid
Keyword(s):  
Geometric Approach ◽  
Nuclear Dynamics

Coordination Compounds of Some 3d-Transition Metal Ions with N1-[4-(4-bromo-phenylsulfonyl)-benzoyl]-N4-(4-methoxyphenyl)- thiosemicarbazide

2008 ◽  
Vol 59 (7) ◽  
Author(s):  
Madalina Angelusiu ◽  
Maria Negoiu ◽  
Stefania-Felicia Barbuceanu ◽  
Tudor Rosu
Keyword(s):  
Coordination Compounds ◽  
Magnetic Moments ◽  
Thermo Gravimetric Analysis ◽  
Electronic Spectroscopy ◽  
Transition Metal Ions ◽  
Synthesis And Characterization ◽  
Gravimetric Analysis ◽  
Thermo Gravimetric ◽  
New Compounds

The paper presents the synthesis and characterization of Cu(II), Co(II), Ni(II), Cd(II), Zn(II) and Hg(II) complexes with N1-[4-(4-bromo-phenylsulfonyl)-benzoyl]-N4-(4-methoxyphenyl)-thiosemicarbazide. The new compounds were characterized by IR, EPR, electronic spectroscopy, magnetic moments, thermo-gravimetric analysis and elemental analysis.

Introduction

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Schrödinger Equation ◽  
Schrodinger Equation ◽  
Degrees Of Freedom ◽  
State Level ◽  
Boltzmann Distribution ◽  
Theoretical Description ◽  
Time Dependent ◽  
Nuclear Dynamics ◽  
Molecular Reaction ◽  
Oppenheimer Approximation

This introductory chapter considers first the relation between molecular reaction dynamics and the major branches of physical chemistry. The concept of elementary chemical reactions at the quantized state-to-state level is discussed. The theoretical description of these reactions based on the time-dependent Schrödinger equation and the Born–Oppenheimer approximation is introduced and the resulting time-dependent Schrödinger equation describing the nuclear dynamics is discussed. The chapter concludes with a brief discussion of matter at thermal equilibrium, focusing at the Boltzmann distribution. Thus, the Boltzmann distribution for vibrational, rotational, and translational degrees of freedom is discussed and illustrated.

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