Dissociation dynamics of the water dication following one-photon double ionization. I. Theory
Abstract
The measurement of the triple differential cross section in the body frame for double photoionization of a molecule can be made in principle by detecting the ionic fragments and the two photoelectrons in coincidence - but only if the dynamics and geometry of dissociation of the doubly charged molecular ion are known. A classical trajectory study of the nine lowest states of the water dication is presented using high quality ab initio potential-energy surfaces. Sampling from a semiclassical initial distribution of positions and momenta is used to approximate ionization from the Frank-Condon region of the ground vibrational state of neutral H2O. Excellent agreement in comparison with preliminary experimental momentum imaging measurements of double photoionization of water show that eight dication states can be unambiguously identified in the experiment with the aid of theory. In conclusion, the theoretical trajectory results allow body frame measurements of double photoionization to yield all eight states even though the usual assumption of direct dissociation, the "axial recoil" approximation, breaks down for three of the dication electronic states seen in the experiment.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Davis, CA (United States)
- California State Univ.-Maritime Academy, Vallejo, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- CIMAP, Caen (France)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1506376
- Alternate Identifier(s):
- OSTI ID: 1492127
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review A
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 5; Journal ID: ISSN 2469-9926
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Streeter, Zachary L., Yip, Frank L., Lucchese, Robert R., Gervais, Benoit, Rescigno, Thomas N., and McCurdy, C. William. Dissociation dynamics of the water dication following one-photon double ionization. I. Theory. United States: N. p., 2018.
Web. doi:10.1103/PhysRevA.98.053429.
Streeter, Zachary L., Yip, Frank L., Lucchese, Robert R., Gervais, Benoit, Rescigno, Thomas N., & McCurdy, C. William. Dissociation dynamics of the water dication following one-photon double ionization. I. Theory. United States. https://doi.org/10.1103/PhysRevA.98.053429
Streeter, Zachary L., Yip, Frank L., Lucchese, Robert R., Gervais, Benoit, Rescigno, Thomas N., and McCurdy, C. William. Mon .
"Dissociation dynamics of the water dication following one-photon double ionization. I. Theory". United States. https://doi.org/10.1103/PhysRevA.98.053429. https://www.osti.gov/servlets/purl/1506376.
@article{osti_1506376,
title = {Dissociation dynamics of the water dication following one-photon double ionization. I. Theory},
author = {Streeter, Zachary L. and Yip, Frank L. and Lucchese, Robert R. and Gervais, Benoit and Rescigno, Thomas N. and McCurdy, C. William},
abstractNote = {The measurement of the triple differential cross section in the body frame for double photoionization of a molecule can be made in principle by detecting the ionic fragments and the two photoelectrons in coincidence - but only if the dynamics and geometry of dissociation of the doubly charged molecular ion are known. A classical trajectory study of the nine lowest states of the water dication is presented using high quality ab initio potential-energy surfaces. Sampling from a semiclassical initial distribution of positions and momenta is used to approximate ionization from the Frank-Condon region of the ground vibrational state of neutral H2O. Excellent agreement in comparison with preliminary experimental momentum imaging measurements of double photoionization of water show that eight dication states can be unambiguously identified in the experiment with the aid of theory. In conclusion, the theoretical trajectory results allow body frame measurements of double photoionization to yield all eight states even though the usual assumption of direct dissociation, the "axial recoil" approximation, breaks down for three of the dication electronic states seen in the experiment.},
doi = {10.1103/PhysRevA.98.053429},
journal = {Physical Review A},
number = 5,
volume = 98,
place = {United States},
year = {Mon Nov 26 00:00:00 EST 2018},
month = {Mon Nov 26 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 17 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Handbook of Basic Atomic Spectroscopic Data
journal, December 2005
- Sansonetti, J. E.; Martin, W. C.
- Journal of Physical and Chemical Reference Data, Vol. 34, Issue 4
The Simplest Double Slit: Interference and Entanglement in Double Photoionization of H2
journal, November 2007
- Akoury, D.; Kreidi, K.; Jahnke, T.
- Science, Vol. 318, Issue 5852
The H2O2+ potential energy surfaces dissociating into H+/OH+: Theoretical analysis of the isotopic effect
journal, July 2009
- Gervais, B.; Giglio, E.; Adoui, L.
- The Journal of Chemical Physics, Vol. 131, Issue 2
Photodouble ionization of helium at an excess energy of 40 eV
journal, January 2000
- Cvejanovic, S.; Wightman, J. P.; Reddish, T. J.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 33, Issue 2
Double Photoionization of Spatially Aligned
journal, December 1998
- Dörner, R.; Bräuning, H.; Jagutzki, O.
- Physical Review Letters, Vol. 81, Issue 26
Symmetrized complex amplitudes for He double photoionization from the time-dependent close-coupling and exterior complex scaling methods
journal, December 2004
- Horner, D. A.; Colgan, J.; Martín, F.
- Physical Review A, Vol. 70, Issue 6
One-photon double ionization of H with arbitrary orientation
journal, December 2013
- Jiang, Wei-Chao; Peng, Liang-You; Geng, Ji-Wei
- Physical Review A, Vol. 88, Issue 6
Triple Differential Cross Sections for the Double Photoionization of
journal, April 2007
- Colgan, J.; Pindzola, M. S.; Robicheaux, F.
- Physical Review Letters, Vol. 98, Issue 15
Classical Two-Slit Interference Effects in Double Photoionization of Molecular Hydrogen at High Energies
journal, October 2008
- Horner, D. A.; Miyabe, S.; Rescigno, T. N.
- Physical Review Letters, Vol. 101, Issue 18
Complete photo-fragmentation of the deuterium molecule
journal, September 2004
- Weber, T.; Czasch, A. O.; Jagutzki, O.
- Nature, Vol. 431, Issue 7007
Grid-based methods for diatomic quantum scattering problems. III. Double photoionization of molecular hydrogen in prolate spheroidal coordinates
journal, August 2010
- Tao, Liang; McCurdy, C. W.; Rescigno, T. N.
- Physical Review A, Vol. 82, Issue 2
Photodouble Ionization Dynamics for Fixed-in-Space
journal, April 2006
- Gisselbrecht, M.; Lavollée, M.; Huetz, A.
- Physical Review Letters, Vol. 96, Issue 15
Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
Two-photon double ionization of the hydrogen molecule
journal, June 2008
- Colgan, J.; Pindzola, M. S.; Robicheaux, F.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 41, Issue 12
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density
journal, January 2001
- Lischka, Hans; Shepard, Ron; Pitzer, Russell M.
- Physical Chemistry Chemical Physics, Vol. 3, Issue 5
A helium-like description of molecular hydrogen photo-double ionization
journal, September 1998
- Feagin, James M.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 18
Role of Nuclear Motion in Double Ionization of Molecular Hydrogen by a Single Photon
journal, February 2007
- Horner, D. A.; Vanroose, W.; Rescigno, T. N.
- Physical Review Letters, Vol. 98, Issue 7
Fully Differential Cross Sections for Photo-Double-Ionization of _
journal, April 2004
- Weber, Th.; Czasch, A.; Jagutzki, O.
- Physical Review Letters, Vol. 92, Issue 16
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
Effect of the ground-state correlations on the helium double photoionization and ionization with excitation
journal, April 1998
- Kheifets, Anatoli S.; Bray, Igor
- Physical Review A, Vol. 57, Issue 4
Double photoionization of Be and Mg atoms using the -matrix-with-pseudostates method
journal, February 2009
- Griffin, D. C.; Pindzola, M. S.; Ballance, C. P.
- Physical Review A, Vol. 79, Issue 2
Fully differential single-photon double photoionization of atomic magnesium
journal, December 2016
- Yip, F. L.; Rescigno, T. N.; McCurdy, C. W.
- Physical Review A, Vol. 94, Issue 6
The time-dependent close-coupling method for atomic and molecular collision processes
journal, March 2007
- Pindzola, M. S.; Robicheaux, F.; Loch, S. D.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 40, Issue 7
Double photoionization of He and at unequal energy sharing
journal, August 2005
- Kheifets, A. S.; Bray, Igor
- Physical Review A, Vol. 72, Issue 2
Single and triple differential cross sections for double photoionization of
journal, April 2007
- Yip, F. L.; Horner, D. A.; McCurdy, C. W.
- Physical Review A, Vol. 75, Issue 4
Complete Photo-Induced Breakup of the H2 Molecule as a Probe of Molecular Electron Correlation
journal, December 2005
- Vanroose, W.
- Science, Vol. 310, Issue 5755
Double photoionization of beryllium
journal, January 2002
- Colgan, J.; Pindzola, M. S.
- Physical Review A, Vol. 65, Issue 2
Ratio of Cross Sections for Double to Single Ionization of He by 85–400 eV Photons
journal, April 1996
- Dörner, R.; Vogt, T.; Mergel, V.
- Physical Review Letters, Vol. 76, Issue 15
Time-dependent calculations of double photoionization of the aligned H molecule
journal, January 2012
- Ivanov, I. A.; Kheifets, A. S.
- Physical Review A, Vol. 85, Issue 1
Differential cross section for the double photoionization of Mg
journal, December 2014
- Abdel-Naby, Shahin A.; Pindzola, M. S.; Colgan, J.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 2
Theoretical treatment of double photoionization of helium using a -spline implementation of exterior complex scaling
journal, March 2004
- McCurdy, C. W.; Horner, D. A.; Rescigno, T. N.
- Physical Review A, Vol. 69, Issue 3
Single and double photoionization of Be and Mg
journal, January 2013
- Pindzola, M. S.; Ballance, C. P.; Abdel-Naby, Sh A.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 46, Issue 3
Spin-forbidden transitions in the presence of an intersystem crossing: application to the b1Σ+ state in OH+
journal, March 1987
- de Vivie, Regina; Marian, Christel M.; Peyerimhoff, Sigrid D.
- Chemical Physics, Vol. 112, Issue 3
Physical Interpretation of the “Kinetic Energy Release” Effect in the Double Photoionization of
journal, May 2008
- Reddish, T. J.; Colgan, J.; Bolognesi, P.
- Physical Review Letters, Vol. 100, Issue 19
Double photoionization of aligned molecular hydrogen
journal, November 2006
- Vanroose, W.; Horner, D. A.; Martín, F.
- Physical Review A, Vol. 74, Issue 5
Calculation of double photoionization of helium using the convergent close-coupling method
journal, August 1996
- Kheifets, Anatoli S.; Bray, Igor
- Physical Review A, Vol. 54, Issue 2
Double -shell photoionization of atomic beryllium
journal, November 2011
- Yip, F. L.; Martín, F.; McCurdy, C. W.
- Physical Review A, Vol. 84, Issue 5
Fully Differential Cross Sections for Double Photoionization of He Measured by Recoil Ion Momentum Spectroscopy
journal, August 1996
- Dörner, R.; Feagin, J. M.; Cocke, C. L.
- Physical Review Letters, Vol. 77, Issue 6
Fully Differential Single-Photon Double Ionization of Neon and Argon
journal, April 2013
- Yip, F. L.; Rescigno, T. N.; McCurdy, C. W.
- Physical Review Letters, Vol. 110, Issue 17
Double photoionization of excited lithium and beryllium
journal, June 2010
- Yip, F. L.; McCurdy, C. W.; Rescigno, T. N.
- Physical Review A, Vol. 81, Issue 6
Selection rules for transitions to two-electron continuum states
journal, February 1995
- Maulbetsch, F.; Briggs, J. S.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 28, Issue 4
Application of the CCC method to the calculation of helium double-photoionization triply differential cross sections
journal, May 1998
- Kheifets, Anatoli S.; Bray, Igor
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 10
Double photoionization: I. A new parametrization of the triple differential cross section from first principles
journal, January 1997
- Malegat, L.; Selles, P.; Huetz, A.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 2
Double photoionization: II. Analysis of experimental triple differential cross sections in helium and neon
journal, January 1997
- Malegat, L.; Selles, P.; Lablanquie, P.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 2
Photodouble ionization of He with circularly polarized synchrotron radiation: complete experiment and dynamic nodes
journal, February 2008
- Bolognesi, P.; Feyer, V.; Kheifets, A.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 41, Issue 5
Photodouble ionization differential cross sections for D 2 with various electron energy sharing conditions
journal, August 2002
- Seccombe, D. P.; Collins, S. A.; Reddish, T. J.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 35, Issue 17
Differential cross sections for photo-double-ionization of the helium atom
journal, December 1999
- Briggs, J. S.; Schmidt, V.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 33, Issue 1
Columbus-a program system for advanced multireference theory calculations: The Columbus multireference program system
journal, January 2011
- Lischka, Hans; Müller, Thomas; Szalay, Péter G.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
Photodouble ionization and the dynamics of electron pairs in the continuum
journal, April 2005
- Avaldi, L.; Huetz, A.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 38, Issue 9
Ab initio calculation of the whole set of He double-photoionization cross sections
journal, February 2002
- Selles, P.; Malegat, L.; Kazansky, A. K.
- Physical Review A, Vol. 65, Issue 3
Dissociation dynamics of the water dication following one-photon double ionization. II. Experiment
journal, November 2018
- Reedy, D.; Williams, J. B.; Gaire, B.
- Physical Review A, Vol. 98, Issue 5
Erratum: Complete photo-fragmentation of the deuterium molecule
journal, October 2006
- Weber, T.; Czasch, A. O.; Jagutzki, O.
- Nature, Vol. 443, Issue 7114
Photo-double-ionization of Mg studied by electron-electron-coincidence experiments
journal, January 2014
- Sokell, E.; Bolognesi, P.; Kheifets, A.
- Physical Review A, Vol. 89, Issue 1
Imaging the Molecular Dynamics of Dissociative Electron Attachment to Water
journal, November 2009
- Adaniya, H.; Rudek, B.; Osipov, T.
- Physical Review Letters, Vol. 103, Issue 23
Selection Rules and Isotope Effects in the Full Fragmentation of the Hydrogen Molecule
journal, August 2000
- Walter, M.; Briggs, J. S.
- Physical Review Letters, Vol. 85, Issue 8
Double photoionization in the case of unequal energy sharing
journal, September 1994
- Maulbetsch, F.; Briggs, J. S.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 27, Issue 18
Breakup of the aligned molecule by xuv laser pulses: A time-dependent treatment in prolate spheroidal coordinates
journal, April 2011
- Guan, Xiaoxu; Bartschat, Klaus; Schneider, Barry I.
- Physical Review A, Vol. 83, Issue 4
Triple Differential Cross Section Measurements for Double Photoionization of
journal, September 1997
- Reddish, T. J.; Wightman, J. P.; MacDonald, M. A.
- Physical Review Letters, Vol. 79, Issue 13
Double photoionization of helium from the 1s2p ${}^{3}{\rm{P}}$ excited state
journal, September 2016
- Li, Y.; Pindzola, M. S.; Colgan, J.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 49, Issue 19
The hydrogen molecule under the reaction microscope: single photon double ionization at maximum cross section and threshold (doubly differential cross sections)
journal, July 2017
- Weber, Thorsten; Foucar, Lutz; Jahnke, Till
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Issue 16
Photo-double-ionization of the nitrogen molecule
journal, May 2014
- Bolognesi, P.; Joulakian, B.; Bulychev, A. A.
- Physical Review A, Vol. 89, Issue 5
Single-center model for double photoionization of the molecule
journal, February 2005
- Kheifets, A. S.
- Physical Review A, Vol. 71, Issue 2
Gauge discrepancies in calculations of on helium
journal, March 1998
- Lucey, S. P.; Rasch, J.; Whelan, Colm T.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 6
Double and triple photoionization of Li and Be
journal, August 2005
- Colgan, J.; Pindzola, M. S.; Robicheaux, F.
- Physical Review A, Vol. 72, Issue 2
Absolute triple differential cross sections for photo-double ionization of helium - experiment and theory
journal, December 1998
- Bräuning, H.; Dörner, R.; Cocke, C. L.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 23
Spin effects in double photoionization of lithium
journal, February 2010
- Kheifets, A. S.; Fursa, D. V.; Hines, C. W.
- Physical Review A, Vol. 81, Issue 2
Energy- and angle-resolved double photoionization in helium
journal, May 1993
- Schwarzkopf, O.; Krässig, B.; Elmiger, J.
- Physical Review Letters, Vol. 70, Issue 20
Classical two-slit interference effects in double photoionization of molecular hydrogen at high energies
journal, November 2009
- Horner, D. A.; Miyabe, S.; Rescigno, T. N.
- Journal of Physics: Conference Series, Vol. 194, Issue 2
Double photoionization: I. A new parametrization of the triple differential cross section from first principles
journal, December 2002
- Huetz, L. Malegat, P. Selles and A.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 35, Issue 24
Works referencing / citing this record:
Photodouble ionization of water studied by photoelectron–photoelectron coincidence experiments
journal, March 2019
- Turri, G.; Bolognesi, P.; Sugimoto, H.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 52, Issue 7