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 o configuration interaction study of the valence states of O2

Saxon, Roberta P.; Liu, B.

doi:10.1063/1.434764

Cited by 264 publications

(60 citation statements)

References 18 publications

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“…into two O͑ 3 P͒ atoms 28 and therefore one expects the potential curves corresponding to channel ͑2͒ to approach a value which in the limit R 2 → ϱ is roughly 2 eV higher than for channel ͑1͒. However, the O 2 potential cuts in Fig.…”

Section: Electronic Structure Calculations and Overview Of Potentmentioning

confidence: 93%

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Schinke

McBane

2010

The Journal of Chemical Physics

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The lowest five 1 AЈ states of ozone, involved in the photodissociation with UV light, are analyzed on the basis of multireference configuration interaction electronic structure calculations with emphasis on the various avoided crossings in different regions of coordinate space. Global diabatic potential energy surfaces are constructed for the lowest four states termed X, A, B, and R. In addition, the off-diagonal potentials that couple the initially excited state B with states R and A are constructed to reflect results from additional electronic structure calculations, including the calculation of nonadiabatic coupling matrix elements. The A/X and A/R couplings are also considered, although in a less ambitious manner. The photodissociation dynamics are studied by means of trajectory surface hopping ͑TSH͒ calculations with the branching ratio between the singlet, O͑ 1 D͒ +O 2 ͑ 1 ⌬ g ͒, and triplet, O͑ 3 P͒ +O 2 ͑ 3 ⌺ g − ͒, channels being the main focus. The semiclassical branching ratio agrees well with quantum mechanical results except for wavelengths close to the threshold of the singlet channel. The calculated O͑ 1 D͒ quantum yield is approximately 0.90-0.95 across the main part of the Hartley band, in good agreement with experimental data. TSH calculations including all four states show that transitions B → A are relatively unimportant and subsequent transitions A → X / R to the triplet channel are negligible.

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Section: Electronic Structure Calculations and Overview Of Potentmentioning

confidence: 93%

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Schinke

McBane

2010

The Journal of Chemical Physics

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“…Compared to previous such approaches, 1 Whereas the Ar + signal probably reflects properties of the pulse shapes, we again consider the time constants for oxygen and argon as sufficiently different to assign the former to a time-dependent process. It is hard to tell from the signals alone, whether those for oxygen are weaker at negative than at positive times.…”

Section: Further Remarks On the Atomic Ion Signal And Its Interpretationmentioning

confidence: 99%

“…4). According to quantum-chemical calculations [1], at such distances there are many steeply repulsive states, some of them of the signal strength is weaker by a factor of >100; for compensation, it was measured at 100 times higher pressure. But what are the other maxima?…”

Section: Atomic Ion Signal: Intermediate Resonances and Enhanced Ionimentioning

confidence: 99%

Time-resolved photodissociation of oxygen at 162 nm

Trushin¹,

Schmid²,

Fuß³

2011

J. Phys. B: At. Mol. Opt. Phys.

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Oxygen was excited by 10-fs pulses in the Schumann-Runge continuum at 162 nm, which is by 0.57 eV above the dissociation limit. It was probed by high-intensity ionization at 810 nm with 10 14 W cm −2 , measuring the ion yields. The O 2 + signal decays in 4.3 fs, which is much shorter than the expected time for dissociation. It is ascribed to a rapid decay of the ionization probability. In a similar time, the ion in the second excited state (with excess energy taken over from the neutral) reaches the dissociation limit, whereas this time would be much longer from the two lower ion states. In fact, the O + signal rises to a (first) maximum at 6 fs. The preference for the higher ion state is rationalized by an intermediate resonance in the neutral molecule, for which the polarization dependence also provides evidence. But the shape of the O + signal is very odd: it exhibits three maxima (at 6, 29 and 53 fs) of increasing intensity, before decaying rapidly (≤3.5 fs) to a pedestal. In contrast to the first maximum, the others appear at times when there is practically no interatomic force left in the excited state. We postulate a highly repulsive doubly excited state as a resonance for interpreting the second maximum, and for the third an ion-pair state lying further outside. Comparison is made with enhanced ionization, which has often been found at large interatomic distances on multiple ionization in strong laser fields. Consistent with this mechanism is the absence of similar observations at negative delay times, where five fundamental photons act as a pump and the fifth harmonic as a probe.

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“…These calculations were coupled with quantum chemistry calculations to determine the potential energy curves once the resonances have crossed. These results were compared to the results of Saxon [11] after the curves have crossed the ion and were found to be in excellent agreement. Multiple resonances were found.…”

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confidence: 89%

Resonant enhanced electron impact dissociation of molecules

Slaughter¹,

Adaniya²,

Rescigno³

et al. 2012

J. Phys.: Conf. Ser.

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Abstract. In the collision of electrons with molecules and molecular ions, excitation and dissociation are dominated by resonant processes, where the electron becomes temporarily trapped, changing the forces felt by the nuclei. We have carried out calculations on the resonant process leading to dissociative attachment and dissociative recombination. We separate the problem into two steps. First, the resonance parameters are obtained from accurate electron scattering calculations using the Complex Kohn variational method. Then these parameters are used as input to the dynamics calculations. We will illustrate the method with two examples, dissociative attachment in CO2 and dissociative recombination in O + 2 .

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A b i n i t i o configuration interaction study of the valence states of O2

Cited by 264 publications

References 18 publications

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Time-resolved photodissociation of oxygen at 162 nm

Resonant enhanced electron impact dissociation of molecules

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