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Unimolecular dissociation of the CH3OCO radical: an intermediate in the CH3O + CO reaction.
Electronic structure calculations reveal that the cis conformer of the transition state leading to the CH(3) + CO(2) product channel has a much lower barrier than the trans transition state, and RRKM calculations using this cis transition state give product branching in agreement with the experimental branching. Expand
Quantum Structure of the Intermolecular Proton Bond
Recent advances in gas-phase ion spectroscopy are exploited to identify sharp spectral features that can be assigned to both the shared proton and the two tethered molecules in a survey of 18 cold, isolated [A·H+·B] ions, facilitating analysis of its properties within the context of a floppy polyatomic molecule. Expand
An H/D isotopic substitution study of the H5O2+.Ar vibrational predissociation spectra: exploring the putative role of Fermi resonances in the bridging proton fundamentals.
The evolution of its vibrational fingerprint with sequential H/D isotopic substitution in a predissociation study of the Ar complexes is reported, and the participation of the bridging proton in these eigenstates is explored by following how the calculated harmonic spectrum evolves when artificially large masses are assigned to the proton. Expand
Dissociation of the ground state vinoxy radical and its photolytic precursor chloroacetaldehyde: electronic nonadiabaticity and the suppression of the H+ketene channel.
It is concluded that the branching to the H+ketene channel must be at least a factor of 200 lower than what is predicted by a RRKM analysis based on electronic structure calculations, which results in electronically nonadiabatic recrossing of the transition state. Expand
Why does argon bind to deuterium? Isotope effects and structures of Ar x H5O2(+) complexes.
Calculated harmonic frequencies reproduce the observed multiplet patterns of OH and OD stretches and confirm the presence of various isomers arising from the different Ar binding sites, including the preferential bonding of Ar to OD. Expand
Photodissociation of propargyl chloride at 193 nm.
The present work determines the HCl recoil kinetic energy distribution and identifies the possible contribution to this spectrum from propargyl radicals cracking to C3+ ions in the mass spectrometer. Expand
Photoelectron imaging study of vibrationally mediated electron autodetachment in the type I isomer of the water hexamer anion
We exploit the high collection efficiency of negative ion photoelectron imaging for low energy electrons to monitor the energy and angular distributions of the photoelectrons arising from vibrationalExpand
Unimolecular dissociation of the propargyl radical intermediate of the CH+C2H2 and C+C2H3 reactions.
This paper examines the unimolecular dissociation of propargyl (HCCCH2) radicals over a range of internal energies to probe the CH+HCCH and C+C2H3 bimolecular reactions from the radical intermediateExpand
Probing isomer interconversion in anionic water clusters using an Ar-mediated pump-probe approach: Combining vibrational predissociation and velocity-map photoelectron imaging spectroscopies.
Application of the method to the more complex heptamer ion, (H(2)O)(6) (-), does reveal that interconversion is available among the highest binding isomer classes (I and I(')). Expand