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172 records · Page 10

Two-body dissociation of formic acid following double ionization by ultrafast laser pulses

We studied the fragmentation of planar formic acid (HCOOH) molecules following their double ionization by intense ultrashort laser pulses. Deuterium tagging (i.e., HCOOD) combined with coincidence momentum imaging measurements of all fragment ions enabled determination of the role of the hydroxyl and carboxyl hydrogen atoms in the breakup. Specifically, we observe a strong preference for the hydroxyl (OD) group to remain intact in a ${\mathrm{HCOOD}}^{2+}{\rightarrow}{\mathrm{OD}}^{+}+{\mathrm{HCO}}^{+}$ fragmentation, which is an order of magnitude more likely than ${\mathrm{OH}}^{+}+{\mathrm{DCO}}^{+}$. An even larger preference for breaking the H-C bond over the O-H bond is observed in the ${\mathrm{H}}^{+}+{\mathrm{DCO}}_{2}^{+}$ and ${\mathrm{D}}^{+}+{\mathrm{HCO}}_{2}^{+}$ deprotonation channels. Bond rearrangement, leading to ${\mathrm{H}}_{2}^{+}$ or ${\mathrm{H}}_{2}{\mathrm{O}}^{+}$ formation, exhibits no isotopic preference. The kinetic-energy-release distributions of the ${\mathrm{OH}}^{+}+{\mathrm{DCO}}^{+}$ and ${\mathrm{O}}^{+}+{\mathrm{H}}_{2}{\mathrm{CO}}^{+}$ breakup channels suggest that more than one process contributes to these final products, although further theoretical work is needed to identify the specific paths.

74 ATOMIC AND MOLECULAR PHYSICS↗

Multiparticle cumulant mapping for Coulomb explosion imaging: Calculations and algorithm

We present a versatile cumulant mapping algorithm for analyzing correlated particle emission, offering insights into complex electronic and nuclear dynamics. Recently, we have demonstrated the use of cumulant mapping to extract information-rich correlations between the momenta of multiple fragments produced in Coulomb explosion imaging experiments [C. Cheng et al., Phys. Rev. Lett. 130, 093001 (2023)]. We define cumulant mapping in terms of histograms, enabling fast computation of linear (additive) observables. However, applying the same algorithm to nonlinear (nonadditive) observables poses challenges, as the computation time of conventional estimators scales nonlinearly with data size. To overcome this, we develop estimators and an accompanying algorithm to enable computationally efficient estimation of the cumulant of interest. Comparisons of computation times and signal-to-noise ratios reveal the superior performance of our approach. This method is demonstrated on the (D+, D+, C+, O+) dissociation channel of CD 2 ⁢O 4+ produced in a strong-field ionization experiment. Additionally, Poisson statistics are used to simulate the two methods and provide insights into the efficiency of our algorithm. The proposed methodology unlocks efficient computation of cumulant mapping for a broader range of complex systems and observables, such as the laser pulse dependence of ionization dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

Native frames: An approach for separating sequential and concerted three-body fragmentation

Disentangling sequential and concerted three-body fragmentation has been a longstanding endeavor in studies of molecular dynamics. To accomplish this goal, we recently introduced a novel method to separate sequential from concerted breakup, where the sequential events are analyzed in their native frames [J. Rajput et al., Phys. Rev. Lett. 120, 103001 (2018)]. The essence of this method is the use of the Jacobi coordinates' conjugate momenta to reduce the dimensionality of the multibody fragmentation in combination with a clear signature for sequential breakup. To demonstrate this method, we employ coincidence momentum imaging to study the strong-field dissociative ionization of OCS into O + +C + + S + , which typically undergoes concerted fragmentation or sequential breakup involving either a metastable CO 2+ or CS 2+ molecule. We identify sequential breakup using a uniform distribution as a function of the angle between the conjugate momenta, associated with the first and second fragmentation steps, which is due to the rotation of the intermediate molecule in the fragmentation plane. Furthermore, by exploiting this uniform distribution, we separate the sequential and concerted distributions in any plot created from the measured momenta.

Atomic & molecular processes in external fields↗

Vibrational Cooper minima used to verify the dissociation pathway induced by a short intense laser pulse

Vibrational Cooper minima due to weak dipole coupling were previously observed in strong-field dissociation of H 2⁡ + as minima in the kinetic-energy-release (KER) spectrum [McKenna et al., Phys. Rev. Lett. 103, 103006 (2009)]. We demonstrate in two independent experiments that these vibrational Cooper minima occur more generally and can be used as “fingerprints” to identify the final electronic state in the dissociation pathway. In the first experiment, we show the wavelength dependence of the vibrational Cooper minima observed in the KER spectrum of O 2⁢ + dissociation induced by 396- and 264-nm photons. These minima appear at the locations predicted by our first-order perturbation-theory calculations. In the second experiment, a delay-dependent KER spectrum is obtained from O 2 using an ionizing pump and a dissociating probe, then Fourier-transformed to generate a spin-rotation quantum beat spectrum of O 2 ⁢+ . As a result, this spectrum shows vibrational Cooper minima at the expected locations, confirming their presence in another observable. In this case, these minima are used to identify the dissociation pathway.

Molecular dissociation↗

Electroweak Nuclear Properties from Single Molecular Ions in a Penning Trap

Here, we present a novel technique to probe electroweak nuclear properties by measuring parity violation (PV) in single molecular ions in a Penning trap. The trap’s strong magnetic field Zeeman shifts opposite-parity rotational and hyperfine molecular states into near degeneracy. The weak interaction-induced mixing between these degenerate states can be larger than in atoms by more than 12 orders of magnitude, thereby vastly amplifying PV effects. The single molecule sensitivity would be suitable for applications to nuclei across the nuclear chart, including rare and unstable nuclei.

electronic structure of atoms & molecules↗

Thermal and photoinduced chemistry of the aromatic Criegee intermediate, benzaldehyde oxide: Implications for indoor air quality

Essential oils contain a complex mixture of volatile organic compounds, ranging from terpenes to aromatics. When released into the indoor air environment or into the atmosphere, they may undergo oxidation to generate complex reactive intermediates that affect indoor air quality. Cinnamaldehyde is one such aromatic molecule that is abundant in essential oils. When released into the indoor air environment, it may undergo oxidation to form a carbonyl oxide (Criegee intermediate) with an aromatic substituent: benzaldehyde oxide. In this manuscript, we present a high-level quantum chemical study that shows that, unlike smaller atmospherically relevant Criegee intermediates, benzaldehyde oxide is expected to undergo solar photolysis on timescales that are competitive with its ground state unimolecular and bimolecular chemistry. We show that aromatic substitution leads to a drastic bathochromic shift in the spectroscopically relevant excited states, revealing that photolysis in the indoor or outdoor environment should not be neglected when modeling the climate and air quality implications of Criegee intermediates with extended conjugation. Here, we predict a range of products that may be important for forming lower volatility compounds via tropospherically relevant photochemistry. To motivate future experimental validation of our results, we propose a viable synthetic procedure of the relevant precursor for generating and stabilizing benzaldehyde oxide.

atmospheric photochemistry↗