Auger decay of the dissociating core-excited states in the HCl and DCl molecules

Kukk, E.; Aksela, H.; Sairanen, O.‐P.; Aksela, S.; Kivimäki, A.; Nõmmiste, E.; Ausmees, A.; Kikas, Arvo; Osborne, S. J.; Svensson, S.

doi:10.1063/1.471542

Cited by 53 publications

(33 citation statements)

References 21 publications

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“…The kinetic energies of the resonant Auger electrons (for 1 S, 1 D and 3 P final states) were determined from the Cl + CIY from CH 3 Cl and were found to be approximately 177.3 eV, 179.3 eV and 180.7 eV, which are in good agreement with values reported earlier 8,48,49 .…”

Section: A1supporting

confidence: 79%

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

Kokkonen

Jänkälä

Patanen

et al. 2018

The Journal of Chemical Physics

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Photon-induced fragmentation of a full set of chlorinated methanes (CH3Cl, CH2Cl2, CHCl3, CCl4) has been investigated both experimentally and computationally. Using synchrotron radiation and electron-ion coincidence measurements, the dissociation processes were studied after chlorine 2p electron excitation. Experimental evidence for CH3Cl and CH2Cl2 contains unique features suggesting that fast dissociation processes take place. By contrast, CHCl3 and CCl4 molecules do not contain the same features, hinting that they experience alternative mechanisms for dissociation and charge migration. Computational work indicates differing rates of charge movement after the core-excitation, which can be used to explain the differences observed experimentally.

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Section: A1supporting

confidence: 79%

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

Kokkonen

Jänkälä

Patanen

et al. 2018

The Journal of Chemical Physics

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“…1 Following this work, ultrafast dissociation followed by Auger decay of atomic or molecular fragment has been observed for several molecules. [2][3][4][5][6][7][8][9][10][11] This body of work confirms that molecular Auger features coexist with fragment Auger lines, and therefore resonant Auger spectra provide a unique possibility to study the details of nuclear dynamics in core-excited molecular states. [12][13][14] Other interesting phenomena such as the Doppler effect in electron emission following ultrafast dissociation have also been observed in 4 is the relative intensity of below-threshold photoabsorption structures around the C 1s ionization threshold related to transitions to empty molecular orbitals versus Rydberg states: while the Rydberg series is dominant in methane, in tetrafluoromethane there are prominent broad structures at lower photon energy followed by a series of sharp peaks attributable to the Rydberg series.…”

Section: Introductionmentioning

confidence: 62%

Ultrafast dynamics in C 1s core-excited CF4 revealed by two-dimensional resonant Auger spectroscopy

Piancastelli

Guillemin

Simon

et al. 2013

The Journal of Chemical Physics

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Following core excitation in an isolated molecule, ultrafast dissociation of one particular chemical bond can occur, where "ultrafast" is defined as taking place during the lifetime of the core hole, of the order of few femtoseconds. The signature of such phenomenon can be observed in resonant Auger spectra following core excitation. We present here an investigation of ultrafast dissociation following C 1s-to-σ * core excitation in CF 4 , with high-resolution resonant Auger spectroscopy. We are able to characterize final states of both the molecular ion and the CF + 3 fragment. We use twodimensional (2D) maps to record resonant Auger spectra across the resonance as a function of photon energy and to characterize ultrafast dynamics. This method provides immediate visual evidence of one of the important characteristics of the study of spectral features related to molecular versus fragment ionic final states, and namely their dispersion law. In the 2D maps we are also able to identify the dissociation limit for one of the molecular final states. © 2013 AIP Publishing LLC.

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“…[1][2][3] One of the most interesting phenomena involving molecular core-excitation has been the relation between core-excited dynamics and bond dissociation in the de-excitation process. Recent experimental investigation has shown that strong atomic displacement is induced in the coreexcited state, so that the molecular structure deformation in the core-excited state influences the following bond dissociation process.…”

Section: Introductionmentioning

confidence: 99%

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core‐excitation dynamics of BF₃

Otsuka

Nakai

2007

J Comput Chem

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We propose a novel analysis method of ab initio molecular dynamics (AIMD) simulation using a continuous wavelet transform (c-WT) technique. The c-WT technique, one of the time-frequency signal analysis methods, provides a clear view of the dynamical information in time developments. Combined with the auto-correlation function of velocity by AIMD simulation, c-WT analysis enables us to well understand dynamical distribution, such as the vibrational properties following a change of electronic structure in a molecular system. As a practical application, AIMD simulation of core-excited BF(3) (B1s --> 2a(2) ('')) is illustrated. AIMD simulation leads to the change of vibrational motion as well as structural deformation by core-excitation. The c-WT analysis clarifies the relationship between structural deformation and the related significant vibrational modes in core-excitation within 50 fs.

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Auger decay of the dissociating core-excited states in the HCl and DCl molecules

Cited by 53 publications

References 21 publications

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

Ultrafast dynamics in C 1s core-excited CF4 revealed by two-dimensional resonant Auger spectroscopy

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core‐excitation dynamics of BF₃

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Auger decay of the dissociating core-excited states in the HCl and DCl molecules

Cited by 53 publications

References 21 publications

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

Role of ultrafast dissociation in the fragmentation of chlorinated methanes

Ultrafast dynamics in C 1s core-excited CF4 revealed by two-dimensional resonant Auger spectroscopy

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core‐excitation dynamics of BF3

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Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core‐excitation dynamics of BF₃