scholarly journals Signature of a conical intersection in the dissociative photoionization of formaldehyde

2020 ◽  
Vol 22 (23) ◽  
pp. 12886-12893
Author(s):  
Alexandre Zanchet ◽  
Gustavo A. García ◽  
Laurent Nahon ◽  
Luis Bañares ◽  
Sonia Marggi Poullain
Keyword(s):  
Ab Initio ◽  
Conical Intersection ◽  
Dissociative Photoionization ◽  
Molecular Channel

Electron/ion coincidence experiments and ab initio calculations of the dissociative photoionization of formaldehyde reveal the presence of a conical intersection controlling the dynamics and favoring dissociation into the molecular channel, CO+ + H2.

scholarly journals Conical intersection dynamics of pyrimidine nucleosides tracked with sub-20-fs UV pulses

2019 ◽  
Vol 205 ◽  
pp. 10007
Author(s):  
Rocío Borrego-Varillas ◽  
Artur Nenov ◽  
Lucia Ganzer ◽  
Aurelio Oriana ◽  
Irene Conti ◽  
...  
Keyword(s):  
Excited State ◽  
Numerical Simulations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Conical Intersection ◽  
Ultrafast Dynamics ◽  
Conical Intersections ◽  
Pyrimidine Nucleosides

By combining transient absorption spectroscopy with sub-20-fs UV pulses and ab initio numerical simulations we follow the ultrafast dynamics in pyrimidine nucleosides and visualize the passage through conical intersections presiding excited state deactivation.

scholarly journals Dynamics of recombination via conical intersection in a semiconductor nanocrystal

2018 ◽  
Vol 9 (3) ◽  
pp. 681-687 ◽  
Author(s):  
Wei-Tao Peng ◽  
B. Scott Fales ◽  
Yinan Shu ◽  
Benjamin G. Levine
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Conical Intersection ◽  
Ultrafast Dynamics ◽  
Nonradiative Recombination ◽  
Dangling Bond ◽  
Semiconductor Nanocrystal ◽  
Dynamics Simulations

The ultrafast dynamics of nonradiative recombination at dangling bond defects is elucidated by nanoscale multireference ab initio molecular dynamics simulations.

scholarly journals On the protonation of water

2014 ◽  
Vol 5 (8) ◽  
pp. 3057-3063 ◽  
Author(s):  
A. Bodi ◽  
J. Csontos ◽  
M. Kállay ◽  
S. Borkar ◽  
B. Sztáray
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Proton Affinity ◽  
Quantum Chemical ◽  
State Of The Art ◽  
Water Dimer ◽  
Thermochemical Cycle ◽  
Dissociative Photoionization

Dissociative photoionization onsets of water and water dimer, measured by Imaging Photoelectron Photoion Coincidence (iPEPICO) Spectroscopy, are used in a floating thermochemical cycle to determine the proton affinity of water with unprecedented accuracy, as confirmed by state-of-the-artab initioquantum-chemical calculations.

Ab initio non-adiabatic coupling elements: the conical intersection between the 22A′ and the 32A′ of the H+H2 system

2002 ◽  
Vol 358 (1-2) ◽  
pp. 163-169 ◽  
Author(s):  
Gábor Halász ◽  
Ágnes Vibók ◽  
Alexander M. Mebel ◽  
Michael Baer
Keyword(s):  
Ab Initio ◽  
Conical Intersection

scholarly journals Coupled nuclear-electronic dynamics in photoionization of H2

2019 ◽  
Vol 205 ◽  
pp. 06004
Author(s):  
Laura Cattaneo ◽  
Jannie Vos ◽  
Roger Yulio Bello ◽  
Alicia Palacios ◽  
Sebastian Heuser ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Experimental Results ◽  
Nuclear Motion ◽  
Dissociative Photoionization ◽  
Electronic Dynamics ◽  
Autoionizing States

In this study we investigate the dissociative photoionization of molecular hydrogen H2, addressing the influence of autoionizing states and nuclear motion on the photoelectron dynamics. Experimental results are compared with ab initio calculations.

Sign in / Sign up

Export Citation Format

Share Document