Velocity Map Imaging and Theoretical Study of the Coulomb Explosion of CH<sub>3</sub>I under Intense Femtosecond IR Pulses

Corrales, María Elena; Gitzinger, Gregory; González‐Vázquez, Jesús; Loriot, V.; Nalda, R. de; Bañares, Luis

doi:10.1021/jp207367a

Cited by 68 publications

(102 citation statements)

References 32 publications

(57 reference statements)

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“…The KER's agreed reasonable well with those found by Liu et al [41] earlier at the same laser intensity but with a longer 180 fs laser pulse duration [42]. More recently, Corrales et al [43] applied a short (50 fs) and non-resonant (804 nm) laser pulse to study the CE and DI of CH 3 I in the high density region of a molecular beam. This is in contrast to the other experiments described in this paper and in previous studies [39][40][41][42].…”

Section: +supporting

confidence: 84%

“…The small mass peak, which corresponds with the double charged CH 3 I 2+ parent ion, is clearly resolved in the TOF spectrum. The observation of a double charged parent ion indicates the presence of a well in the Potential Energy Surface (PES) along the C-I bond reaction coordinate which is deep enough to permit a stable CH 3 I 2+ ion [41,43]. Similar phenomena and corresponding calculations have been reported about the CE process of N 2 and O 2 in an intense laser field [24,43].…”

Section: Time-of-flight Mass Spectrasupporting

confidence: 71%

“…14 W/cm 2 laser intensity, applied in the present experiment, is almost two order magnitude larger than the maximal laser intensity in the Corrales et al [43] experiment, the number of observed CH 3 I KER (p, q) channels in the present study is appreciable larger. There is no indication of CH 3 I cluster formation in the TOF mass spectrum, probably due to the low CH 3 I (X) concentration in the gas mixture at the expansion stage.…”

Section: Time-of-flight Mass Spectracontrasting

confidence: 68%

“…Multiple peak structured CE recoil distributions turned out to occur for all q ≤ 2 CE born I q+ ion fragment channels. Corrales et al [43] rationalized this novel phenomenon by the introduction of a new theoretical model. This model is based on a state-of-the-art ab initio calculation of all the onedimensional potential curves of all CH 3 I 2+ , CH 3 I 3+ and CH 3 I 4+ electronic dissociative and bound states that adiabatically connect to the range of electronic states of the I q+ ion fragment.…”

Section: +mentioning

confidence: 99%

“…The observation of a double charged parent ion indicates the presence of a well in the Potential Energy Surface (PES) along the C-I bond reaction coordinate which is deep enough to permit a stable CH 3 I 2+ ion [41,43]. Similar phenomena and corresponding calculations have been reported about the CE process of N 2 and O 2 in an intense laser field [24,43]. As to be expected the longer the laser pulse lasts at a particular laser intensity the more fragmentation of the CH + 3 radical ions is observed.…”

Section: Time-of-flight Mass Spectramentioning

confidence: 99%

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Dissociative ionization and Coulomb explosion of CH3I in intense femto second laser fields

Zhang

Luo

et al. 2017

Eur. Phys. J. D

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Abstract. The interaction of CH3I molecules with 100 fs 800 nm linearly polarized laser fields has been investigated at the intensity region from 2.6 × 10 14 to 5.8 × 10 14 W/cm 2 by means of a velocity map imaging method. The kinetic energy distribution of the various atomic fragment ions I q+ (q = 1−3) has been measured and reproduced by a fit of multiple Gaussian functions. Several dissociative ionization and Coulomb explosion channels were identified for I q+ (q = 1−3). As expected for a geometric alignment dominated interaction process the anisotropic angular recoil distributions of the atomic ion fragments are peaked in the laser polarization direction. The kinetic energy release (KER) of I q+ (q = 1−3) depending upon the laser intensity has been investigated. The relative weight of the various contributions from the identified dissociative ionization (DI) and Coulomb explosion (CE) channels is found to depend strongly on the laser intensity.

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Section: +supporting

confidence: 84%

Section: Time-of-flight Mass Spectrasupporting

confidence: 71%

Section: Time-of-flight Mass Spectracontrasting

confidence: 68%

Section: +mentioning

confidence: 99%

Section: Time-of-flight Mass Spectramentioning

confidence: 99%

See 3 more Smart Citations

Dissociative ionization and Coulomb explosion of CH3I in intense femto second laser fields

Zhang

Luo

et al. 2017

Eur. Phys. J. D

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Hydrogen migration in Coulomb explosion of cyclohexane to C₂H₄⁺ and C₄H₈⁺: Theoretical and experimental studies

Wang

GUO

et al. 2018

Int J of Quantum Chemistry

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The equilibrium structure of cyclohexane dication C6H122+ and singly charged ions C2H4+ and C4H8+ suggests that hydrogen migration can proceed in dissociation process of C6H122+ to C2H4+ and C4H8+. Using dc‐slice imaging technique, the fragmentation pathway C6H122+ → C2H4++C4H8+ is detected under an intense femtosecond laser field. Two‐body Coulomb explosion (CE) of C6H122+ to C2H4+ and C4H8+ is securely identified. The quasi‐isotropic distributions of ions indicate the precursor have a relatively long dissociation time. Then, B3LYP density functional theory calculations are performed on this dissociation process, the results show the precursor C6H122+ undergoes molecular rearrangement and 1, 2‐ and 6, 5‐ hydrogen migrations during the dissociation process. These molecular rearrangement and hydrogen migration processes can reduce the anisotropy distribution of fragment ions C2H4+ and C4H8+, which is consistent with the experimental results. The present work will be useful to understand hydrogen migration processes within the hydrocarbon molecules.

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Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

Wen

et al. 2020

Int J of Quantum Chemistry

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Ab initio calculations for the concerted elimination of 1, 2-bromochloroethane monocation (1,2-C 2 H 4 BrCl +) to C 2 H 4 + and BrCl are performed using the Minnesota density functional M06-2X and the def2-TZVP basis set. Ab initio calculations are also carried out for the concerted elimination of 1,2-C 2 H 4 BrCl + to C 2 H 4 and BrCl + because the positive charge can be assigned to either moiety in the dissociative ionization process of 1,2-C 2 H 4 BrCl +. Our results demonstrate that the concerted elimination channel of 1,2-C 2 H 4 BrCl + to C 2 H 4 + and BrCl is preferred and that 1,2-C 2 H 4 BrCl + surpasses two energy barriers and then separates into C 2 H 4 + + BrCl through an asynchronous concerted process. Experimentally, we confirm that this elimination channel is from the dissociative ionization process of 1,2-C 2 H 4 BrCl + by using dc-slice imaging technique. The time-of-flight mass spectra of 1,2-bromochloroethane induced by femtosecond laser pulses show that C 2 H 4 + occurs at a laser intensity of 6.0 × 10 13 W/cm 2 , and BrCl + occurs at a higher laser intensity than C 2 H 4 +. This finding is consistent with the theoretical result that the appearance energy of C 2 H 4 + is lower than that of BrCl +. As such, the low-velocity component of BrCl + is absent from our sliced images.

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Velocity Map Imaging and Theoretical Study of the Coulomb Explosion of CH₃I under Intense Femtosecond IR Pulses

Cited by 68 publications

References 32 publications

Dissociative ionization and Coulomb explosion of CH3I in intense femto second laser fields

Dissociative ionization and Coulomb explosion of CH3I in intense femto second laser fields

Hydrogen migration in Coulomb explosion of cyclohexane to C₂H₄⁺ and C₄H₈⁺: Theoretical and experimental studies

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

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Velocity Map Imaging and Theoretical Study of the Coulomb Explosion of CH3I under Intense Femtosecond IR Pulses

Cited by 68 publications

References 32 publications

Dissociative ionization and Coulomb explosion of CH3I in intense femto second laser fields

Dissociative ionization and Coulomb explosion of CH3I in intense femto second laser fields

Hydrogen migration in Coulomb explosion of cyclohexane to C2H4+ and C4H8+: Theoretical and experimental studies

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C2H4+ and BrCl

Contact Info

Product

Resources

About

Velocity Map Imaging and Theoretical Study of the Coulomb Explosion of CH₃I under Intense Femtosecond IR Pulses

Hydrogen migration in Coulomb explosion of cyclohexane to C₂H₄⁺ and C₄H₈⁺: Theoretical and experimental studies

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl