Coincidence studies of the bond-forming reactivity and reaction dynamics of molecular dications

Price, S. D.

doi:10.1016/j.ijms.2006.06.018

Cited by 72 publications

(69 citation statements)

References 148 publications

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“…However, since the second channel [Br + ( 1 D g ) + O + ( 4 S u )] only correlates with quartet states, to account also for all the states dissociating in the third channel [ 2,4 + (2), 2,4 − , 2,4 (3), 2,4 (2), and 2,4 ] makes the overall calculations computationally much more demanding, so only the doublet states correlating with this channel were considered. In fact, after test calculations, we came out with a (4,4,4,0) active space which resulted from adding to the valence set two correlating orbitals of B 1 and B 2 symmetries, and keeping closed the inner orbital of A 1 symmetry.…”

Section: The Dication Bro 2+mentioning

confidence: 99%

“…In this context, a description of the progress of the research achieved on small multiply charged ions in the gas phase with emphasis on structural, energetic, reactivity, and dynamics aspects has been recently reviewed by Schröder and Schwarz 2 and by Mathur. 3 With respect to newer work and to current activities in this research field, we would like to refer the reader, for example, to the review by Price, 4 and the work by Milko et al 5 as well as to the invited articles in an upcoming themed journal issue entitled "Multiply charged ions in the gas phase" (please see Ref. 6).…”

Section: Introductionmentioning

confidence: 99%

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Metastable BrO2+ and NBr2+ molecules in the gas phase

Aoto

Oliveira-Filho

Franzreb

et al. 2011

The Journal of Chemical Physics

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State-to-state dynamics at the gas-liquid metal interface: Rotationally and electronically inelastic scattering of NO[21/2(0.5)] from molten gallium J. Chem. Phys. 134, 234703 (2011) Measurement of dwell times of spin polarized rubidium atoms on octadecyltrichlorosilane-and paraffin-coated surfaces Appl. Phys. Lett. 98, 201115 (2011) Calculation of inelastic helium atom scattering from H2/NaCl(001) J. Chem. Phys. 134, 194308 (2011) H(D) D(H) + Cu(111) collision system: Molecular dynamics study of surface temperature effects J. Chem. Phys. 134, 164306 (2011) Scattering of hyperthermal argon atoms from clean and D-covered Ru (0001) The doubly positively charged gas-phase molecules BrO 2+ and NBr 2+ have been produced by prolonged high-current energetic oxygen (17 keV 16 O − ) ion surface bombardment (ion beam sputtering) of rubidium bromide (RbBr) and of ammonium bromide (NH 4 Br) powdered ionic salt samples, respectively, pressed into indium foil. These novel species were observed at half-integer m/z values in positive ion mass spectra for ion flight times of roughly ∼12 μs through a magnetic-sector secondary ion mass spectrometer. Here we present these experimental results and combine them with a detailed theoretical investigation using high level ab initio calculations of the ground states of BrO 2+ and NBr 2+ , and a manifold of excited electronic states. NBr 2+ and BrO 2+ , in their ground states, are long-lived metastable gas-phase molecules with well depths of 2.73 × 10 4 cm −1 (3.38 eV) and 1.62 × 10 4 cm −1 (2.01 eV); their fragmentation channels into two monocations lie 2.31 × 10 3 cm −1 (0.29 eV) and 2.14 × 10 4 cm −1 (2.65 eV) below the ground state minimum. The calculated lifetimes for NBr 2+ (v < 35) and BrO 2+ (v < 18) are large enough to be considered stable against tunneling. For NBr 2+ , we predicted R e = 3.051 a 0 and ω e = 984 cm −1 ; for BrO 2+ , we obtained 3.033 a 0 and 916 cm −1 , respectively. The adiabatic double ionization energies of BrO and NBr to form metastable BrO 2+ and NBr 2+ are calculated to be 30.73 and 29.08 eV, respectively. The effect of spin-orbit interactions on the low-lying ( + S) states is also discussed.

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Section: The Dication Bro 2+mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Metastable BrO2+ and NBr2+ molecules in the gas phase

Aoto

Oliveira-Filho

Franzreb

et al. 2011

The Journal of Chemical Physics

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“…105 If two mono-cations are formed from a reactive collision, both can be detected in coincidence and their velocities measured; in the case of pathways forming three products, deductions can then be made about the velocities of the neutral third product by momentum conservation arguments. …”

Section: +mentioning

confidence: 99%

Velocity map imaging of the dynamics of bimolecular chemical reactions

Greaves

Rose

Orr-Ewing

2010

Phys. Chem. Chem. Phys.

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The experimental technique of velocity map imaging (VMI) enables measurements to be made of the dynamics of chemical reactions that are providing unprecedented insights about reactive scattering. This perspective article illustrates how VMI, in combination with crossed-molecular beam, dual-beam or photo-initiated (PHOTOLOC) methods, can reveal correlated information on the vibrational quantum states populated in the two products of a reaction, and the angular scattering of products (the differential cross section) formed in specific rotational and vibrational levels.Reactions studied by VMI techniques are being extended to those of polyatomic molecules or radicals, and of molecular ions. Subtle quantum-mechanical effects in bimolecular reactions can provide distinct signatures in the velocity map images, and are exemplified here by non-adiabatic dynamics on coupled potential energy surfaces, and by experimental evidence for scattering resonances.2

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“…It has wide applications in the field of science and technology because it helps to explore the details of collision induced processes in the field of astrophysics, atmospheric physics, plasma physics, and radiation damage of biological systems [7][8][9]. Carbon monoxide (CO) is the second most abundant molecule in space after molecular hydrogen [10].…”

Section: Introductionmentioning

confidence: 99%

Ionic fragmentation of the CO molecule by impact of 10-keV electrons: Kinetic-energy-release distributions

et al. 2013

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The ionic fragmentation of a multiply charged CO molecule is studied under impact of 10-keV electrons using recoil-ion momentum spectroscopy. The kinetic-energy-release distributions for the various fragmentation channels arising from the dissociation of CO q+ (q = 2-4) are measured and discussed in light of theoretical calculations available in the literature. It is observed that the present kinetic-energy-release values are much smaller than those predicted by the Coulomb explosion model. The kinetic-energy-release distribution for the C + + O + channel is suggested to arise from the tunneling process. It is seen that the peak of kinetic-energy-release distribution is larger for that dissociation channel that arises from the same molecular ion which has higher charge on the oxygen atom. Further, the relative ionic fractions for seven ion species originating from ionization and subsequent dissociation of the CO molecule are obtained and compared with the existing data reported at low energy of the electron impact. The precursor-specific relative partial ionization cross sections are also obtained and shown to be about 66.4% from single ionization, 29.9% from double ionization, 3.3% from triple ionization, and about 0.4% from quadruple ionization of the precursor CO molecule contributing to the total fragment ion yield.

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Coincidence studies of the bond-forming reactivity and reaction dynamics of molecular dications

Cited by 72 publications

References 148 publications

Metastable BrO2+ and NBr2+ molecules in the gas phase

Metastable BrO2+ and NBr2+ molecules in the gas phase

Velocity map imaging of the dynamics of bimolecular chemical reactions

Ionic fragmentation of the CO molecule by impact of 10-keV electrons: Kinetic-energy-release distributions

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