Intermediate photofragment distributions as probes of non-adiabatic dynamics at conical intersections: application to the Hartley band of ozone

2015 ◽  
Vol 17 (43) ◽  
pp. 28931-28942 ◽  
Author(s):  
David Picconi ◽  
Sergy Yu. Grebenshchikov
Keyword(s):  
Quantum Dynamics ◽  
Conical Intersection ◽  
Conical Intersections ◽  
Ultraviolet Photodissociation ◽  
Adiabatic Dynamics ◽  
Hartley Band ◽  
Franck Condon

Quantum dynamics at a reactive two-state conical intersection lying outside the Franck–Condon zone is studied for a prototypical reaction of ultraviolet photodissociation of ozone in the Hartley band.

scholarly journals Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Σ+) by H2

2021 ◽  
Author(s):  
Bin Zhao ◽  
Shanyu Han ◽  
Christopher L. Malbon ◽  
Uwe Manthe ◽  
David. R. Yarkony ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Previous Analysis ◽  
Branching Ratio ◽  
Energy Matrix ◽  
Elastic Channel ◽  
Electronically Excited ◽  
Oppenheimer Approximation ◽  
Electronic Motion ◽  
Adiabatic Dynamics ◽  
Good Agreement

AbstractThe Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresent in chemistry, and a detailed understanding of the non-adiabatic dynamics is still incomplete. Here we investigate the non-adiabatic quenching of electronically excited OH(A2Σ+) molecules by H2 molecules using full-dimensional quantum dynamics calculations for zero total nuclear angular momentum using a high-quality diabatic-potential-energy matrix. Good agreement with experimental observations is found for the OH(X2Π) ro-vibrational distribution, and the non-adiabatic dynamics are shown to be controlled by stereodynamics, namely the relative orientation of the two reactants. The uncovering of a major (in)elastic channel, neglected in a previous analysis but confirmed by a recent experiment, resolves a long-standing experiment–theory disagreement concerning the branching ratio of the two electronic quenching channels.

Quantum dynamics of a model system with a conical intersection

1997 ◽  
Vol 106 (3) ◽  
pp. 934-941 ◽  
Author(s):  
Alessandro Ferretti ◽  
Alessandro Lami ◽  
Giovanni Villani
Keyword(s):  
Quantum Dynamics ◽  
Model System ◽  
Conical Intersection

Quantum dynamics of the photostability of pyrazine

2015 ◽  
Vol 17 (44) ◽  
pp. 29518-29530 ◽  
Author(s):  
Matthieu Sala ◽  
Stéphane Guérin ◽  
Fabien Gatti
Keyword(s):  
Electronic State ◽  
Ground State ◽  
Quantum Dynamics ◽  
Ground Electronic State ◽  
Conical Intersection ◽  
Radiationless Decay

We propose a new mechanism for the radiationless decay of photoexcited pyrazine to its ground electronic state involving a conical intersection between the dark Au(nπ) state and the ground state.

scholarly journals Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

2015 ◽  
Vol 142 (7) ◽  
pp. 074302 ◽  
Author(s):  
Guorong Wu ◽  
Simon P. Neville ◽  
Oliver Schalk ◽  
Taro Sekikawa ◽  
Michael N. R. Ashfold ◽  
...  
Keyword(s):  
Excited State ◽  
Photoelectron Spectroscopy ◽  
Quantum Dynamics ◽  
Time Resolved ◽  
Adiabatic Dynamics

Ultrafast non-adiabatic dynamics of excited diphenylmethyl bromide elucidated by quantum dynamics and semi-classical on-the-fly dynamics

2018 ◽  
Vol 20 (35) ◽  
pp. 22753-22761
Author(s):  
Franziska Schüppel ◽  
Matthias K. Roos ◽  
Regina de Vivie-Riedle
Keyword(s):  
Quantum Dynamics ◽  
Reaction Dynamics ◽  
Quantum Dynamical ◽  
Adiabatic Dynamics

Quantum dynamical and semi-classical investigations explain the reaction dynamics and the experimentally observed wavepacket motion during ultrafast photodissociation of diphenylmethylbromide.

Quantum Dynamics through Conical Intersections: Combining Effective Modes and Quadratic Couplings

2011 ◽  
Vol 116 (11) ◽  
pp. 2629-2635 ◽  
Author(s):  
Á. Vibók ◽  
A. Csehi ◽  
E. Gindensperger ◽  
H. Köppel ◽  
G. J. Halász
Keyword(s):  
Quantum Dynamics ◽  
Conical Intersections
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