On the maximal electronic charge bound by atomic nuclei

Hogreve, H.

doi:10.1088/0953-4075/31/10/001

Cited by 35 publications

(27 citation statements)

References 78 publications

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“…Although no multiple negative ions exist in a bound state 16, 33, 34, some long‐lived resonances of doubly negative ions are observed experimentally 1. Our results give evidence for some resonances that remain to be observed.…”

Section: Discussionmentioning

confidence: 59%

New Sandwich‐Type Phthalocyaninato–Metal Quintuple‐Decker Complexes

Wang

Kobayashi

Jiang

2011

Chemistry A European J

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Linked and fused arrays, as well as stacked multidecker complexes, with basic tetrapyrrole units as important p-conjugated systems, are of significant interests for advanced molecular materials with potential applications in the field of organic field transistors (OFETs), [1] nonlinear optics (NLO), [2] and solar cells. [3] Efforts towards extended tetrapyrrole motifs have led to new synthetic methodologies that have resulted in new tetrapyrrole systems with one-, [4] two-, [5] and even three-dimensional conjugated structures. [6, 7] Threedimensional, conjugated, sandwich-type, tetrapyrrole-metal, double-and triple-decker complexes, which have been fabricated by incorporating large metal centers into stacked tetrapyrrole (with two-dimensional conjugation) multidecker systems, [7] have been intensively studied due to the intriguing spectroscopic, [7b,c, 8] electrochemical, [9] and magnetic properties, [10] as well as potential applications in molecular mechanical devices.[11] However, stacked tetrapyrrole-metal complexes with sandwich-type structures have not exceeded three tetrapyrroles until the very recent reports on the tetrakis(tetrapyrrole)-rare-earth-cadmium compounds with a quadruple-decker molecular configuration. [10e, 12] The lack of these type of structures is associated with the limitations in the selection of an appropriate metal ion with suitable coordination number, geometry, charge, and hard/soft-acid/base behavior to match the coordination algorithm of tetrapyrroles. Herein we describe the facile synthesis, spectroscopic characterization, and electrochemical properties of new, sandwich-type, homoleptic, pentakis(phthalocyaninato), quintuple-decker complexes composed of two bis(phthalocyaninato)-lanthanideA C H T U N G T R E N N U N G (III) subunits bridged by two cadmium(II) ions and one phthalocyanine ligand (Scheme 1).A simple one-pot synthetic pathway, which starts from neutral unprotonated bis(2,3,9,10,16,17,23,24-octa- The sandwich-type nature of the quintuple-decker molecular structure of 1-3 was clearly revealed by MALDI-TOF MS and NMR spectroscopy. The MALDI-TOF mass spectra of these three compounds showed intense signals for the protonated molecular ion [M + H] + ( Figure S1 and Table S1 in the Supporting Information), which indicated the composition of two trivalent lanthanide cations, two divalent cadmium cations, and five divalent phthalocyanine anions. Satisfactory NMR spectra were obtained for the three sandwichtype, pentakis(phthalocyaninato), heterometal, quintupledecker complexes 1-3. A C H T U N G T R E N N U N G (butyloxy)phthalocyaninato) (H 2 PcA C H T U N G T R E N N U N G (OC

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Section: Discussionmentioning

confidence: 59%

New Sandwich‐Type Phthalocyaninato–Metal Quintuple‐Decker Complexes

Wang

Kobayashi

Jiang

2011

Chemistry A European J

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“…In all three series of data, the most interesting cases are those of the anions H − , C − , and F − , being closer to the limit of weak binding. We remind the reader that the critical nuclear charges are, respectively, 0.911028 [22], 5.85 [23], and 8.74 [23] for the three series of atomic ions. In all cases, the DMC value of entropy is larger than the HF one due to the effect of electronic Coulomb correlation on this property.…”

Section: Calculations and Discussion Of Resultsmentioning

confidence: 99%

Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory

Amovilli

Floris

2018

Computation

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Electron density is used to compute Shannon entropy. The deviation from the Hartree-Fock (HF) of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of an energy density functional developed within Kohn-Sham theory. To this purpose, results from eight different functionals, representative of Jacob's ladder, are compared with accurate results obtained from diffusion quantum Monte Carlo (DMC) computations. For three series of atomic ions, our results show that the revTPSS and the PBE0 functionals are the best, whereas those based on local density approximation give the largest discrepancy from DMC Shannon entropy.

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“…This mode of approach towards the critical charge has been referred to as "absorbing." A concise review is provided by Hogreve [18].…”

Section: The Critical Chargementioning

confidence: 99%

Binding energies of the lithium isoelectronic sequence approaching the critical charge

Katriel¹,

Puchalski

Pachucki

2012

Phys. Rev. A

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The Simon-Zhislin-Hunziker theorem implies that Z c , the critical charge below which the three electron atom is not bound, is at most 2. The vanishing electron affinity of He implies that Z c is not less than 2. Hence, Z c = 2. To elucidate the approach to the critical charge, we calculated nonrelativistic binding energies for the third electron in the ground state, 1s 2 2s 2 S, and in the first and second excited states, 1s 2 2p 2 P and 1s 2 3s 2 S, for nuclear charges approaching Z c . At this limit the quantum defects for both 2 S states are found to approach unity. This implies that the orbital specifying the outer (ns, n = 2,3) electron becomes a very diffuse (n − 1)s-type orbital, except within the relatively tiny space occupied by the inner two-electron shell. For the 2 P state the quantum defect approaches zero both as Z → ∞ and as Z → 2. An expression for the s-p splitting at Z → 2 is suggested, that improves upon earlier results based on energies computed (or measured) at integer values of Z. Rigorous large Z asymptotic expressions for the quantum defects in the 1s 2 ns 2 S states are presented, exhibiting the expected mild dependence on the principal quantum number.

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On the maximal electronic charge bound by atomic nuclei

Cited by 35 publications

References 78 publications

New Sandwich‐Type Phthalocyaninato–Metal Quintuple‐Decker Complexes

New Sandwich‐Type Phthalocyaninato–Metal Quintuple‐Decker Complexes

Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory

Binding energies of the lithium isoelectronic sequence approaching the critical charge

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