Some potential‐energy relationships for isoelectronic atomic series

Politzer, Peter; Daiker, Kenneth C.

doi:10.1002/qua.560140304

Cited by 14 publications

(4 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Two (or 4/) electrons in the same shell show a regular set of terms '5, 3p, '0, 3F, 'G, 3H, 'I,·· .,3(2/-1),' (21) (23) with alternating singlet (even L) and triplet (odd L) character among the possible L values from zero to 2/. The terms of d' and f' are given in many books, and by has slowly been realized'S" that the common type of configuration intermixing is with two electrons being substituted from a given nl-shell to an orbital in the continuum (with positive one-electron energy) either having an additional radial node (in the middle of the nl-radial function in order to remain orthogonal) or an additional angular node (corresponding to 1+ 1).…”

Section: (Received 9 May 1979)mentioning

confidence: 99%

See 1 more Smart Citation

The Persistence of p, d, f and g Orbitals in Compounds

Jørgensen

1980

Israel Journal of Chemistry

View full text Add to dashboard Cite

The evidence for a definite number of electrons occurring in a partly filled shell (consisting of f or d‐like orbitals) in gaseous molecules and in condensed matter (including metallic lanthanides) is reviewed, based on the analysis of atomic spectra. Comparison is made with competing descriptions (mainly useful outside the transition‐groups), and inner shells are discussed, accompanied by recent evidence from photo‐electron spectra. The importance of the local kinetic energy, and of the total symmetry of closed shells as the neutral element of Hund vector‐coupling, is emphasized. Critical analysis is made of real angular functions, Schrödinger's equation written on conservative form, and of the cardinal number K of electrons in an atom as an approximate quantum number (like S) in compounds.

show abstract

Section: (Received 9 May 1979)mentioning

confidence: 99%

“…6G, 6F,60, 4G, 4F,40, 2G, 2F,20 (21) It is important to note that it has to be taken seriously if a given combination (S, L) is repeated one or several times in the result. Thus, if the terms of Eq.…”

Section: S Pdfghmentioning

confidence: 99%

The Persistence of p, d, f and g Orbitals in Compounds

Jørgensen

1980

Israel Journal of Chemistry

View full text Add to dashboard Cite

show abstract

“…Atoms in calcium carbonate crystals are bound together by interatomic forces. The interaction force between atoms can be obtained by derivation of atomic potential energy [33].…”

Section: First Principle On Transformation Of Calcite Aragonite Andmentioning

confidence: 99%

Study on Heat Transfer Performance and Anti-Fouling Mechanism of Ternary Ni-W-P Coating

et al. 2020

View full text Add to dashboard Cite

Since the formation of fouling reduces heat transfer efficiency and causes energy loss, anti-fouling is desirable and may be achieved by coating. In this work, a nickel-tungsten-phosphorus (Ni-W-P) coating was prepared on the mild steel (1015) substrate using electroless plating by varying sodium tungstate concentration to improve its anti-fouling property. Surface morphology, microstructure, fouling behavior, and heat transfer performance of coatings were further reported. Also, the reaction path, transition state, and energy gradient change of calcite, aragonite, and vaterite were also calculated. During the deposition process, as the W and P elements were solids dissolved in the Ni crystal cell, the content of Ni element was obviously higher than that of the other two elements. Globular morphology was evenly covered on the surface. Consequently, the thermal conductivity of ternary Ni-W-P coating decreases from 8.48 W/m·K to 8.19 W/m·K with the increase of W content. Additionally, it goes up to 8.93 W/m·K with the increase of heat source temperature 343 K. Oxidation products are always accompanied by deposits of calcite-phase CaCO3 fouling. Due to the low surface energy of Ni-W-P coating, Ca2+ and [CO3]2− are prone to cross the transition state with a low energy barrier of 0.10 eV, resulting in the more formation of aragonite-phase CaCO3 fouling on ternary Ni-W-P coating. Nevertheless, because of the interaction of high surface energy and oxidation products on the bare matrix or Ni-W-P coating with superior W content, free Ca2+ and [CO3]2− can be easy to nucleate into calcite. As time goes on, the heat transfer efficiency of material with Ni-W-P coating is superior to the bare surface.

show abstract

“…It has also been suggested to expand the total energy in polynomials of the nuclear charges [24]. This expansion converges quickly for small systems [25] and can treat the nuclei-electrons and electron-electron interactions [26]. Despite the parametrization, the model was used to show conceptionally that the electronelectron interaction energy is limited in isoelectronic molecular series [27] and to propose bounds on neutral atom energies [28].…”

mentioning

confidence: 99%

Atoms in Molecules from Alchemical Perturbation Density Functional Theory

Rudorff

Lilienfeld

2019

J. Phys. Chem. B

View full text Add to dashboard Cite

Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are arbitrary because any arbitrary reference system and integration path can be selected as long as it meets the boundary conditions. We choose the uniform electron gas as the most generic reference, and linearly scale up all nuclear charges, situated at any query molecule's atomic coordinates. Within the approximations made when calculating one-particle electron densities, this choice affords exact and unambiguous definitions of energies and electron densities of AIMs We illustrate the approach for neutral iso-electronic diatomics (CO, N2, BF), various small molecules with different electronic hybridisation states of carbon (CH4, C2H6, C2H4, C2H2, HCN), and for all the possible BN doped mutants connecting benzene to borazine (C2nB3−nN3−nH6, 0 ≤ n ≤ 3). Analysis of the numerical results obtained suggests that APDFT based AIMs enable meaningful and new interpretations of molecular energies and electron densities.

show abstract

Some potential‐energy relationships for isoelectronic atomic series

Cited by 14 publications

References 16 publications

The Persistence of p, d, f and g Orbitals in Compounds

The Persistence of p, d, f and g Orbitals in Compounds

Study on Heat Transfer Performance and Anti-Fouling Mechanism of Ternary Ni-W-P Coating

Atoms in Molecules from Alchemical Perturbation Density Functional Theory

Contact Info

Product

Resources

About