A theoretical study of Ar8+-acetylene collisions at 1.2 MeV: Ionization and dissociation dynamics.

We theoretically study Ar8+-induced dissociation of C2H2 molecule at 1.2 MeV using the time-dependent density-functional theory non-adiabatically coupled to nuclear dynamics. We find that molecular dissociation depends strongly on the ionization at the initial stage and the collision configuration. A detailed analysis shows a correspondence between the charge state of [C2H2]q+ and the final fragments. A remarkable impact parameter effect provides deep insights of bond breakup and electronic transport. We analyze two typical sequential dissociation channels reported in experiments by tracking structural and electronic dynamics in real time. Our results provide better understanding of experiments. Moreover, the comparison between various exchange-correlation functionals reveals that electrons' correlation and self-interaction do not significantly impact the initial ionization and fragment distribution in the present study.

• Publication year

  2019

• Venue

  Journal of Chemical Physics

• Publication date

  2019-03-28

• Fields of study

  Medicine, Physics

• Identifiers
  DOI 10.1063/1.5082729PMID 30927893
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Dynamics of C2H23+→H++H++C2+ investigated by 50-keV/u Ne8+ impact

  2018cited by this paper
• Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.

  2018cited by this paper
• Collision cross sections of N 2 by H + impact at keV energies within time-dependent density-functional theory

  2018cited by this paper
• Kinetic energy distributions of product ions from singly and multiply ionized C2H2 molecules induced by 0.8 MeV C+ collisions

  2017cited by this paper
• Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

  2017cited by this paper
• Time-dependent density-functional-theory studies of collisions involving He atoms: Extension of an adiabatic correlation-integral model

  2016cited by this paper
• Perspective: Fundamental aspects of time-dependent density functional theory.

  2016cited by this paper
• Self-interaction effects on charge-transfer collisions

  2016cited by this paper
• Dynamics of ion–molecule reactions from beam experiments: A historical survey

  2015cited by this paper
• Optimization algorithm for the generation of ONCV pseudopotentials

  2015cited by this paper
• Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses

  2015cited by this paper
• Fragmentation of molecules under charge-changing collisions of a few MeV heavy ions

  2014cited by this paper
• Theoretical study on collision dynamics of H(+) + CH4 at low energies.

  2014cited by this paper
• Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects.

  2013cited by this paper
• TD-DFT benchmarks: A review

  2013cited by this paper
• Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

  2013cited by this paper
• Simulation of high-energy ion collisions with graphene fragments

  2012cited by this paper
• Perspective on density functional theory.

  2012cited by this paper
• Challenges for density functional theory.

  2012cited by this paper
• Assessment of density functional methods with correct asymptotic behavior.

  2012cited by this paper
• Ultrafast dynamics of photoionized acetylene.

  2011cited by this paper
• Scattering of a proton with the Li4 cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

  2011cited by this paper
• Violation of the continuity equation in the Krieger-Li-Iafrate approximation for current-density functional theory

  2011cited by this paper
• Multiple ionization and fragmentation of polyatomic molecules by fast heavy ions

  2011cited by this paper
• Fragmentation of multiply charged hydrocarbon molecules C n H q + ( n ≤ 4, q ≤ 9) produced in high-velocity collisions: Branching ratios and kinetic energy release of the H + fragment

  2011cited by this paper
• Mass spectrometric imaging for biomedical tissue analysis.

  2010cited by this paper
• Ultrafast extreme ultraviolet induced isomerization of acetylene cations.

  2010cited by this paper
• The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory?

  2009cited by this paper
• Physical signatures of discontinuities of the time-dependent exchange-correlation potential.

  2009cited by this paper
• Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels

  2009cited by this paper
• Nanomaterials Science with Radioactive Ion Beams

  2009cited by this paper
• Ion-induced dissociation dynamics of acetylene

  2008cited by this paper
• Four-body methods for high-energy ion-atom collisions

  2008cited by this paper
• Experimental Vibrational Zero-Point Energies: Diatomic Molecules

  2007cited by this paper
• Time-dependent density functional theory Ehrenfest dynamics: collisions between atomic oxygen and graphite clusters.

  2007cited by this paper
• Trajectory surface hopping within linear response time-dependent density-functional theory.

  2007cited by this paper
• Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real time

  2007cited by this paper
• octopus: a tool for the application of time‐dependent density functional theory

  2006cited by this paper
• Basics of TDDFT

  2006cited by this paper
• Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics.

  2005cited by this paper
• Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states.

  2005cited by this paper
• Fragmentation patterns of multiply ionized hydrocarbons in collisions with swift ions

  2005cited by this paper
• Propagators for the time-dependent Kohn-Sham equations.

  2004cited by this paper
• Time-dependent density functional theory: past, present, and future.

  2004cited by this paper
• Time-dependent electron localization function

  2004cited by this paper
• Recoil-ion and electron momentum spectroscopy: reaction-microscopes

  2003cited by this paper
• octopus: a first-principles tool for excited electron-ion dynamics.

  2003cited by this paper
• Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

  2003cited by this paper
• Derivation and reflection properties of a transmission-free absorbing potential

  2002cited by this paper
• Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sections

  2001cited by this paper
• NONLINEAR ELECTRON DYNAMICS IN METAL CLUSTERS

  2000cited by this paper
• The Configuration Interaction Method: Advances in Highly Correlated Approaches

  1999cited by this paper
• Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

  1998cited by this paper
• Extended ab initio studies of the vinylidene–acetylene rearrangement

  1997cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Separable dual-space Gaussian pseudopotentials.

  1995cited by this paper
• Laser-induced nuclear motions in the Coulomb explosion of C2H2+ ions.

  1995cited by this paper
• Time-dependent optimized effective potential.

  1995cited by this paper
• Ab initio study of the acetylene and vinylidene dications fragmentation

  1995cited by this paper
• Exchange-correlation potential with correct asymptotic behavior.

  1994cited by this paper
• Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series.

  1994cited by this paper
• Collisional activation and dissociation of polyatomic ions

  1993cited by this paper
• Dissociations of the ethyne dication C2H2+2

  1993cited by this paper
• Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory.

  1992cited by this paper
• Accurate and simple analytic representation of the electron-gas correlation energy.

  1992cited by this paper
• A study of the singlet and triplet states of vinylidene by photoelectron spectroscopy of H2C=C−, D2C=C−, and HDC=C−. Vinylidene–acetylene isomerization

  1989cited by this paper
• Multiple-ionization collision dynamics.

  1989cited by this paper
• The density functional formalism, its applications and prospects

  1989cited by this paper
• Dissociation potential for breaking a CH bond in methane

  1985cited by this paper
• Optimally smooth norm-conserving pseudopotentials.

  1985cited by this paper
• Exact differential equation for the density and ionization energy of a many-particle system

  1984cited by this paper
• Density-Functional Theory for Time-Dependent Systems

  1984cited by this paper
• Self-interaction correction to density-functional approximations for many-electron systems

  1981cited by this paper
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

  1980cited by this paper
• Angle-resolved mass spectrometry

  1979cited by this paper
• Bonded-atom fragments for describing molecular charge densities

  1977cited by this paper
• ENERGY SPECTRA OF ELECTRONS EJECTED IN ION--ATOM COLLISIONS.

  1972cited by this paper
• Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2

  1971cited by this paper
• Theoretical Calculation of the Electronic States of C2

  1968cited by this paper

• Hydrogen migration in triply charged acetylene.

  2022cites this paper
• Multi-Electron Transfer of Ar+ Colliding with Ne Atoms Based on a Time-Dependent Density-Functional Theory

  2021cites this paper
• Three-fragment dissociation of C2H22+ and C2H23+ produced by slow- Ar8+ -ion impact

  2019cites this paper
• INDC International Nuclear Data Committee Data for Atomic Processes of Neutral Beams in Fusion Plasma

  year unknowninfluential citation