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Title: Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1238846
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Physics. B, Atomic, Molecular and Optical Physics
Additional Journal Information:
Journal Name: Journal of Physics. B, Atomic, Molecular and Optical Physics Journal Volume: 48 Journal Issue: 16; Journal ID: ISSN 0953-4075
Publisher:
IOP Publishing
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Kim, Jaehee, Tao, Hongli, Martinez, Todd J., and Bucksbaum, Phil. Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections. United Kingdom: N. p., 2015. Web. doi:10.1088/0953-4075/48/16/164003.
Kim, Jaehee, Tao, Hongli, Martinez, Todd J., & Bucksbaum, Phil. Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections. United Kingdom. doi:10.1088/0953-4075/48/16/164003.
Kim, Jaehee, Tao, Hongli, Martinez, Todd J., and Bucksbaum, Phil. Wed . "Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections". United Kingdom. doi:10.1088/0953-4075/48/16/164003.
@article{osti_1238846,
title = {Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections},
author = {Kim, Jaehee and Tao, Hongli and Martinez, Todd J. and Bucksbaum, Phil},
abstractNote = {},
doi = {10.1088/0953-4075/48/16/164003},
journal = {Journal of Physics. B, Atomic, Molecular and Optical Physics},
number = 16,
volume = 48,
place = {United Kingdom},
year = {2015},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1088/0953-4075/48/16/164003

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Cited by: 13 works
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Works referenced in this record:

Photochemical Ring-Opening of Cyclohexadiene: Quantum Wavepacket Dynamics on a Global Ab Initio Potential Energy Surface
journal, April 2010

  • Schönborn, J. B.; Sielk, J.; Hartke, B.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 12
  • DOI: 10.1021/jp909362c

Time-resolved dissociative intense-laser field ionization for probing dynamics: Femtosecond photochemical ring opening of 1,3-cyclohexadiene
journal, May 2000

  • Fuß, W.; Schmid, W. E.; Trushin, S. A.
  • The Journal of Chemical Physics, Vol. 112, Issue 19
  • DOI: 10.1063/1.481478

Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene
journal, December 1998


Conical intersections induced by light: Berry phase and wavepacket dynamics
journal, August 2011

  • Halász, Gábor J.; Vibók, Ágnes; Šindelka, Milan
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 44, Issue 17
  • DOI: 10.1088/0953-4075/44/17/175102

Solution of the Schrödinger Equation with a Hamiltonian Periodic in Time
journal, May 1965


A Continuous Spawning Method for Nonadiabatic Dynamics and Validation for the Zero-Temperature Spin-Boson Problem
journal, December 2007

  • Ben-Nun, Michal; Martínez, Todd J.
  • Israel Journal of Chemistry, Vol. 47, Issue 1
  • DOI: 10.1560/IJC.47.1.75

Femtosecond transient absorption study of the ring-opening reaction of 1,3-cyclohexadiene
journal, August 1995


Ultrafast Dynamics of 1,3-Cyclohexadiene in Highly Excited States
journal, January 2011

  • Bühler, Christine C.; Minitti, Michael P.; Deb, Sanghamitra
  • Journal of Atomic, Molecular, and Optical Physics, Vol. 2011
  • DOI: 10.1155/2011/637593

Theoretical study of multiphoton ionization of cyclohexadienes and unimolecular decomposition of their mono- and dications
journal, January 2008

  • Zyubina, T. S.; Mebel, A. M.; Hayashi, M.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 17
  • DOI: 10.1039/b719979a

A semiclassical approach to intense‐field above‐threshold dissociation in the long wavelength limit
journal, September 1996

  • Thachuk, Mark; Ivanov, M. Yu.; Wardlaw, David M.
  • The Journal of Chemical Physics, Vol. 105, Issue 10
  • DOI: 10.1063/1.472281

Dynamic Stark Control of Photochemical Processes
journal, October 2006


Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
journal, October 2012

  • Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 21
  • DOI: 10.1021/jz301312h

Quantum control via the dynamic Stark effect: Application to switched rotational wave packets and molecular axis alignment
journal, May 2006


Multiphoton Control of the 1,3-Cyclohexadiene Ring-Opening Reaction in the Presence of Competing Solvent Reactions
journal, July 2008

  • Carroll, Elizabeth C.; White, James L.; Florean, Andrei C.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 30
  • DOI: 10.1021/jp8013404

Perspective: Nonadiabatic dynamics theory
journal, December 2012

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4757762

Ultrafast ring opening in 1,3-cyclohexadiene investigated by simplex-based spectral unmixing
journal, February 2012

  • White, J. L.; Kim, J.; Petrović, V. S.
  • The Journal of Chemical Physics, Vol. 136, Issue 5
  • DOI: 10.1063/1.3681258

What Happens during the Picosecond Lifetime of 2A1 Cyclohexa-1,3-diene? A CAS-SCF Study of the Cyclohexadiene/Hexatriene Photochemical Interconversion
journal, November 1994

  • Celani, Paolo; Ottani, Stefano; Olivucci, Massimo
  • Journal of the American Chemical Society, Vol. 116, Issue 22
  • DOI: 10.1021/ja00101a037

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
journal, September 2010


Switched Wave Packets: A Route to Nonperturbative Quantum Control
journal, June 2003

  • Underwood, Jonathan G.; Spanner, Michael; Ivanov, Misha Yu.
  • Physical Review Letters, Vol. 90, Issue 22, Article No. 223001
  • DOI: 10.1103/PhysRevLett.90.223001

Reaction Path of a sub-200 fs Photochemical Electrocyclic Reaction
journal, May 2001

  • Garavelli, M.; Page, C. S.; Celani, P.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 18
  • DOI: 10.1021/jp010359p

Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2
journal, January 2012

  • Petersen, Jens; Mitrić, Roland
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 23
  • DOI: 10.1039/c2cp40747g

Classical/quantal method for multistate dynamics: A computational study
journal, February 1996

  • Martinez, Todd J.; Ben‐Nun, M.; Ashkenazi, Guy
  • The Journal of Chemical Physics, Vol. 104, Issue 8
  • DOI: 10.1063/1.471108

Closed-loop learning control of isomerization using shaped ultrafast laser pulses in the deep ultraviolet
journal, April 2009

  • Kotur, Marija; Weinacht, Thomas; Pearson, Brett J.
  • The Journal of Chemical Physics, Vol. 130, Issue 13
  • DOI: 10.1063/1.3103486

Light-induced conical intersections for short and long laser pulses: Floquet and rotating wave approximations versus numerical exact results
journal, May 2012

  • Halász, Gábor J.; Vibók, Ágnes; Moiseyev, Nimrod
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 45, Issue 13
  • DOI: 10.1088/0953-4075/45/13/135101

Ultrafast dynamics of the photochemical ring opening of 1,3-cyclohexadiene studied by multiphoton ionization
journal, November 1996


Newtonian propagation methods applied to the photodissociation dynamics of I 3
journal, December 1995

  • Ashkenazi, Guy; Kosloff, Ronnie; Ruhman, Sanford
  • The Journal of Chemical Physics, Vol. 103, Issue 23
  • DOI: 10.1063/1.469904

Electronic Relaxation and Ground-State Dynamics of 1,3-Cyclohexadiene and cis -Hexatriene in Ethanol
journal, November 1998

  • Lochbrunner, Stefan; Fuss, Werner; Schmid, Wolfram E.
  • The Journal of Physical Chemistry A, Vol. 102, Issue 47
  • DOI: 10.1021/jp9809179

Cyclohexadiene ring opening observed with 13 fs resolution: coherent oscillations confirm the reaction path
journal, January 2009

  • Kosma, K.; Trushin, S. A.; Fuß, W.
  • Phys. Chem. Chem. Phys., Vol. 11, Issue 1
  • DOI: 10.1039/B814201G

What is the best semiclassical method for photochemical dynamics of systems with conical intersections?
journal, September 1998

  • Topaler, Maria S.; Allison, Thomas C.; Schwenke, David W.
  • The Journal of Chemical Physics, Vol. 109, Issue 9
  • DOI: 10.1063/1.477684

An MRD CI investigation of the photochemical isomerization of cyclohexadiene to hexatriene
journal, March 1988


Floquet theory for short laser pulses
journal, January 1999

  • Drese, K.; Holthaus, M.
  • The European Physical Journal D - Atomic, Molecular and Optical Physics, Vol. 5, Issue 1
  • DOI: 10.1007/s100530050236

On the relation between cavity-dressed states, Floquet states, RWA and semiclassical models
journal, October 1997

  • Guérin, S.; Monti, F.; Dupont, J-M
  • Journal of Physics A: Mathematical and General, Vol. 30, Issue 20
  • DOI: 10.1088/0305-4470/30/20/020

Conical Intersections:  The New Conventional Wisdom
journal, July 2001

  • Yarkony, David R.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 26
  • DOI: 10.1021/jp003731u

Photochemical ring-opening reactions are complete in picoseconds: a time-resolved UV resonance Raman study of 1,3-cyclohexadiene
journal, June 1993

  • Reid, Philip J.; Doig, Stephen J.; Wickham, Steven D.
  • Journal of the American Chemical Society, Vol. 115, Issue 11
  • DOI: 10.1021/ja00064a040

Nonadiabatic dynamics with trajectory surface hopping method: Dynamics with surface hopping
journal, May 2011

  • Barbatti, Mario
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 4
  • DOI: 10.1002/wcms.64

Role of Rydberg States in the Photochemical Dynamics of Ethylene
journal, December 2011

  • Mori, Toshifumi; Glover, William J.; Schuurman, Michael S.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 11
  • DOI: 10.1021/jp2097185

Effect of Light-Induced Conical Intersection on the Photodissociation Dynamics of the D 2 + Molecule
journal, April 2013

  • Halász, Gábor J.; Vibók, Ágnes; Meyer, Hans-Dieter
  • The Journal of Physical Chemistry A, Vol. 117, Issue 36
  • DOI: 10.1021/jp401476q

Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics
journal, June 2000

  • Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 22
  • DOI: 10.1021/jp994174i

Femtosecond photochemical ring opening of 1,3-cyclohexadiene studied by time-resolved intense-field ionization
journal, June 1997

  • Trushin, S. A.; Fuß, W.; Schikarski, T.
  • The Journal of Chemical Physics, Vol. 106, Issue 22
  • DOI: 10.1063/1.474009

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields
journal, January 2011

  • Marquetand, Philipp; Richter, Martin; González-Vázquez, Jesús
  • Faraday Discussions, Vol. 153
  • DOI: 10.1039/c1fd00055a

Adiabatic approach for ultrafast quantum dynamics mediated by simultaneously active conical intersections
journal, October 2001


Quantum molecular dynamics driven by short and intense light pulses: Towards the limits of the Floquet picture
journal, August 2004

  • Korolkov, Mikhail V.; Schmidt, Burkhard
  • Computer Physics Communications, Vol. 161, Issue 1-2
  • DOI: 10.1016/j.cpc.2004.04.006

The effect of light-induced conical intersections on the alignment of diatomic molecules
journal, May 2012


Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory
journal, December 2009

  • Tao, Hongli; Levine, Benjamin G.; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 49
  • DOI: 10.1021/jp9063565

Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem
journal, May 1998

  • Ben-Nun, M.; Martı́nez, Todd J.
  • The Journal of Chemical Physics, Vol. 108, Issue 17
  • DOI: 10.1063/1.476142

Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections
journal, December 2011

  • Kim, Jaehee; Tao, Hongli; White, James L.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 11
  • DOI: 10.1021/jp208384b

Ultrafast polyene dynamics: the ring opening of 1,3-cyclohexadiene derivatives
journal, January 2014

  • Arruda, Brenden C.; Sension, Roseanne J.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 10
  • DOI: 10.1039/c3cp54767a

Interaction of electronic structure and nuclear dynamics on the S1 reaction surface for the ring opening of cyclohexadiene
journal, September 2000

  • Hofmann, A.; Kurtz, L.; de Vivie-Riedle, R.
  • Applied Physics B, Vol. 71, Issue 3
  • DOI: 10.1007/s003400000355

Steady States and Quasienergies of a Quantum-Mechanical System in an Oscillating Field
journal, June 1973


Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
journal, May 2008


Quantum phases and Landau-Zener transitions in oscillating fields
journal, October 1989


Spectral phase effects on nonlinear resonant photochemistry of 1,3-cyclohexadiene in solution
journal, March 2006

  • Carroll, E. C.; Pearson, B. J.; Florean, A. C.
  • The Journal of Chemical Physics, Vol. 124, Issue 11
  • DOI: 10.1063/1.2168454

How Shaped Light Discriminates Nearly Identical Biochromophores
journal, August 2010


SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
journal, March 2011

  • Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct1007394

Control strategies for reactive processes involving vibrationally hot product states
journal, June 2006


Ab initio Study of Ultrafast Photochemical Ring-Opening Reaction of 1,3-Cyclohexadiene
conference, January 2007

  • Kobayashi, Takao; Shiga, Motoyuki; Murakami, Akinori
  • COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1, AIP Conference Proceedings
  • DOI: 10.1063/1.2836078

Molecular dynamics with electronic transitions
journal, July 1990

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459170

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping
journal, April 2011

  • Mitrić, Roland; Petersen, Jens; Wohlgemuth, Matthias
  • The Journal of Physical Chemistry A, Vol. 115, Issue 16
  • DOI: 10.1021/jp106355n