Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

doi:10.1039/C9FD00073A

Title: Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

Abstract

In the present contribution we introduce an accurate theoretical approach for the simulation of NEXAFS spectra of organic molecules, employing azobenzene as a test case.

Authors:

^[1];

^[2];

^[1]

Dipartimento di Chimica Industriale “Toso Montanari”, Università degli studi di Bologna, 40136 Bologna, Italy
Department of Chemistry and Physics and Astronomy, University of California, Irvine, USA

Publication Date:: 2020-01-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1566245

Grant/Contract Number:: SC0019484

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Faraday Discussions

Additional Journal Information:: Journal Name: Faraday Discussions Journal Volume: 221; Journal ID: ISSN 1359-6640

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Segatta, Francesco, Nenov, Artur, Orlandi, Silvia, Arcioni, Alberto, Mukamel, Shaul, and Garavelli, Marco. Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections.  United Kingdom: N. p., 2020. 
        Web.  doi:10.1039/C9FD00073A.

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                    Segatta, Francesco, Nenov, Artur, Orlandi, Silvia, Arcioni, Alberto, Mukamel, Shaul, & Garavelli, Marco. Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections.  United Kingdom.  doi:10.1039/C9FD00073A.

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                    Segatta, Francesco, Nenov, Artur, Orlandi, Silvia, Arcioni, Alberto, Mukamel, Shaul, and Garavelli, Marco. Wed .  
        "Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections".  United Kingdom.  doi:10.1039/C9FD00073A.

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@article{osti_1566245,

  title        = {Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections},

  author       = {Segatta, Francesco and Nenov, Artur and Orlandi, Silvia and Arcioni, Alberto and Mukamel, Shaul and Garavelli, Marco},

  abstractNote = {In the present contribution we introduce an accurate theoretical approach for the simulation of NEXAFS spectra of organic molecules, employing azobenzene as a test case.},

  doi          = {10.1039/C9FD00073A},

  journal      = {Faraday Discussions},

  number       = ,

  volume       = 221,

  place        = {United Kingdom},

  year         = {2020},

  month        = {1}

}

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DOI: 10.1039/C9FD00073A

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Title: Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

Abstract

Citation Formats

An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene journal, October 2018

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach journal, May 1980

Operation of a free-electron laser from the extreme ultraviolet to the water window journal, June 2007

A compact X-ray free-electron laser emitting in the sub-ångström region journal, June 2012

X-ray Raman optical activity of chiral molecules journal, January 2019

First lasing and operation of an ångstrom-wavelength free-electron laser journal, August 2010

Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy journal, March 2010

Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers journal, December 2003

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans -Azobenzene journal, March 2018

Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction journal, September 2017

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes journal, November 2012

Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms journal, August 2016

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction journal, April 2017

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) journal, September 2004

The generalized active space concept in multiconfigurational self-consistent field methods journal, July 2011

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method journal, January 2016

Density fitting with auxiliary basis sets from Cholesky decompositions journal, July 2009

Second-order perturbation theory with a CASSCF reference function journal, July 1990

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach journal, July 1990

Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy journal, October 2015

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application journal, August 2003

Ultrafast dissociation features in RIXS spectra of the water molecule journal, January 2018

Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime journal, September 2017

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption journal, June 2017

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8 journal, November 2015

Molecular Orbital Interpretation of X‐Ray Emission Spectra: Simple Hydrocarbons and Carbon Oxides journal, June 1970

Ultrafast Soft X-ray Probing of Gas Phase Molecular Dynamics journal, September 2016

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution journal, April 2015

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species journal, January 2018

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study journal, December 2010

VMD: Visual molecular dynamics journal, February 1996

Multiconfiguration perturbation theory with imaginary level shift journal, August 1997

Conical intersection dynamics of the primary photoisomerization event in vision journal, September 2010

An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene
journal, October 2018

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Operation of a free-electron laser from the extreme ultraviolet to the water window
journal, June 2007

A compact X-ray free-electron laser emitting in the sub-ångström region
journal, June 2012

X-ray Raman optical activity of chiral molecules
journal, January 2019

First lasing and operation of an ångstrom-wavelength free-electron laser
journal, August 2010

Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy
journal, March 2010

Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
journal, December 2003

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans -Azobenzene
journal, March 2018

Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction
journal, September 2017

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
journal, November 2012

Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms
journal, August 2016

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
journal, April 2017

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
journal, January 2016

Density fitting with auxiliary basis sets from Cholesky decompositions
journal, July 2009

Second-order perturbation theory with a CASSCF reference function
journal, July 1990

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990

Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy
journal, October 2015

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
journal, August 2003

Ultrafast dissociation features in RIXS spectra of the water molecule
journal, January 2018

Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime
journal, September 2017

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption
journal, June 2017

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015

Molecular Orbital Interpretation of X‐Ray Emission Spectra: Simple Hydrocarbons and Carbon Oxides
journal, June 1970

Ultrafast Soft X-ray Probing of Gas Phase Molecular Dynamics
journal, September 2016

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
journal, April 2015

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species
journal, January 2018

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
journal, December 2010

VMD: Visual molecular dynamics
journal, February 1996

Multiconfiguration perturbation theory with imaginary level shift
journal, August 1997

Conical intersection dynamics of the primary photoisomerization event in vision
journal, September 2010