Mean excitation energies for molecular ions

Jensen, Phillip W. K.; Sauer, Stephan P. A.; Oddershede, Jens; Sabin, John R.

doi:10.1016/j.nimb.2016.12.034

Cited by 13 publications

(15 citation statements)

References 27 publications

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“…2-5). This conclusion is identical to what we have seen for non-confined hydrogen [15] as well as for dipole sum rules of a range of other non-confined atoms and molecules [39,40].…”

Section: Discussionsupporting

confidence: 90%

Dipole Sum Rules of an Endohedral Confined Hydrogen Atom: Effects of the Cavity Discontinuity

Cabrera‐Trujillo

Oddershede

2018

Advances in Quantum Chemistry

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In this work, the effects of an endohedral cavity on the hydrogen dipole oscillator strength sum rule, S k , and its logarithmic version, L k , are studied. The approach is based on a finite-differences numerical solution to the Schrödinger equation for the hydrogen atom spectrum under a cavity confinement model. Endohedral effects are accounted for by means of a shell-like cavity of inner radius R 0 and thickness ∆ with a penetrable potential height V 0. To analyze the cavity discontinuity, a Woods-Saxon potential is used for different values of the smoothness at the inner and outer cavity radii. Small values of the smoothness parameter allows one to emulate the discontinuity of a square-well model potential. The dipole oscillator strength sum rules S k and L k are investigated as a function of the cavity potential depth V 0. We use the values of R 0 and ∆ that describe a fullerene cage. One finds that the sum rules are fulfilled within the numerical precision for low potential height conditions. However, when the well depth is V 0 = 0.7 a.u., corresponding to the first avoiding crossing between the 1s and 2s state, the sum rule differs from its closure relation and it is this well depth for which the effects of the potential discontinuity are strongest. As the S −2 sum rule is the static dipole polarizability, the results are compared to available data in the literature showing excellent agreement. We also show that inclusion of all bound and continuum excited states in the sum over states are necessary in order to obtain accurate sum rules.

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“…2-5). This conclusion is identical to what we have seen for non-confined hydrogen [15] as well as for dipole sum rules of a range of other non-confined atoms and molecules [39,40].…”

Section: Discussionsupporting

confidence: 90%

Dipole Sum Rules of an Endohedral Confined Hydrogen Atom: Effects of the Cavity Discontinuity

Cabrera‐Trujillo

Oddershede

2018

Advances in Quantum Chemistry

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“…Sauer et al () computed the mean excitation energies of various atomic ions. Mean excitation energies of oxygen and sulfur ions have been computed for this study following the method detailed by Sauer et al () or Jensen et al () and are reported in Table .…”

Section: Modeling the Effect Of The Physical Processesmentioning

confidence: 99%

A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

et al. 2018

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A physical model of the Jovian trapped protons with kinetic energies higher than 1 MeV inward of the orbit of the icy moon Europa is presented. The model, named Salammbô, takes into account the radial diffusion process, the absorption effect of the Jovian moons, and the Coulomb collisions and charge exchanges with the cold plasma and neutral populations of the inner Jovian magnetosphere. Preliminary modeling of the wave-particle interaction with electromagnetic ion cyclotron waves near the moon Io is also performed. Salammbô is validated against in situ proton measurements of Pioneer 10, Pioneer 11, Voyager 1, Galileo Probe, and Galileo Orbiter. A prominent feature of the MeV proton intensity distribution in the modeled area is the 2 orders of magnitude flux depletion observed in MeV measurements near the orbit of Io. Our simulations reveal that this is not due to direct interactions with the moon or its neutral environment but results from scattering of the protons by electromagnetic ion cyclotron waves.

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“…Based on our previous basis set studies, 3,5,15,16 we adopted the largest correlation-consistent basis sets of Dunning and co-workers 17 as one-electron basis sets. For B to F, Dunning's core-valence correlation consistent basis set aug-cc-pCV5Z was employed; for Al to Ar, the fully uncontracted aug-cc-pCV5Z was employed.…”

Section: Details Of the Calculationsmentioning

confidence: 99%

“…Thus, the stopping of heavy charged particles in matter is basically an electronic structure problem and application of known methods of electronic structure theory that are able to calculate all electronic excitation energies of a given atom or molecule may straightforwardly be applied to this problem. [2][3][4][5] The range of electronic excitation energies needed to calculate the mean excitation energy as well as many other sum-over-state molecular properties 6,7 includes both bound and continuum states, and for many properties, for all atoms and molecules, the major contribution to the mean excitation energy originates from electron excitations into the continuum. Luckily, it turns out that a stick-spectrum representation of the continuum in terms of pseudo-states placed in the continuum suffices when calculating atomic and molecular mean excitation energies, 8 which means that one may apply standard finite basis set methods also when calculating the continuum contributions to the mean excitation energies.…”

Section: Introductionmentioning

confidence: 99%

Z-dependence of mean excitation energies for second and third row atoms and their ions

Sauer

Sabin

Oddershede

2018

The Journal of Chemical Physics

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All mean excitation energies for second and third row atoms and their ions are calculated in the random-phase approximation using large basis sets. To a very good approximation, it turns out that mean excitation energies within an isoelectronic series are a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen-like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non-relativistic atomic ions.

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Mean excitation energies for molecular ions

Abstract: 2017-08-30T02:06:39

Cited by 13 publications

References 27 publications

Dipole Sum Rules of an Endohedral Confined Hydrogen Atom: Effects of the Cavity Discontinuity

Dipole Sum Rules of an Endohedral Confined Hydrogen Atom: Effects of the Cavity Discontinuity

A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

Z-dependence of mean excitation energies for second and third row atoms and their ions

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