Can quantum ideas explain chemistry’s greatest icon?

Scerri, Eric R.

doi:10.1038/d41586-019-00286-8

Cited by 30 publications

(30 citation statements)

References 6 publications

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Section: Discussionmentioning

confidence: 99%

“…From the point of view of a very simplified QS computation, the controversy about the PT structure, by choosing group 3 with the elements of G3A or G3B arrangements, seems to favor the G3B choice, in accordance of Scerri's discussion. [3] The PT has been reordered into a (12 × 10) matrix P. A toy PT containing the atomic number values, starting at P 1, 1 = 1 and ending at P 12, 10 = 120. Such restructured PT permits to have a view on how the atoms might be ordered by other means as in the PT classical mode.…”

Section: Discussionmentioning

confidence: 99%

“…Quantum mechanical representation of atoms: QS and multidimensional aspects of the periodic table l) Of course, the PT elements might be also considered, from a quantum mechanical point of view, as discussed by Scerri [3] or Pyykkö, [17][18][19] but also from an alternative quantum geometrical perspective, as it will be developed now here.…”

Section: Multidimensional Aspects Of the Periodic Tablementioning

confidence: 99%

“…Being the present year 2019 devoted to the periodic table (PT) of the elements, it might perhaps appear interesting to comment some aspects, which could help to understand the PT collection of atoms as elementary moieties conforming the molecular structures, and aid to discover if PT still holds hidden features that await disclosure. Excellent reviews about the historical development of the PT can be found in several recent and not so old references, [1][2][3][4][5][6] where bibliography and various PT aspects are described in deep.…”

Section: Introductionmentioning

confidence: 99%

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Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Carbó‐Dorca

Chakraborty

2019

J Comput Chem

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In this study, several simple aspects associated with the periodic table (PT) of the elements are commented. First, the connection of the PT with the structure of a seven‐dimensional Boolean hypercube leads afterward to discuss the nature of those PT elements bearing prime atomic numbers. Second, the use of quantum similarity (QS) to obtain an alternative insight on the PT element relations will be also developed. The foundation of the second part starts admitting that any element of the PT can be attached to a schematic electronic density function, constructed with a single Gaussian function: a Gaussian atomic density function, allowing to consider the PT elements as a set of quantum objects, and permits a straightforward construction of a QS matrix. Such QS scheme can be applied to the whole PT or to any subset of it. Manipulation of the QS matrices attached to any quantum object set allows the evaluation of statistical‐like values, acting as coordinates to numerically or graphically represent the chosen PT atomic element sets. © 2019 Wiley Periodicals, Inc.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Multidimensional Aspects Of the Periodic Tablementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Carbó‐Dorca

Chakraborty

2019

J Comput Chem

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“…Accordingly, it seems tempting to supplement the set of the principles of Bohr, Pauli, and Hund with another theoretical principle that takes into account the interrelations of electrons located on different shells and allows explaining the genesis of sequence (2). Obtaining such a rule and interpreting on its basis the sequence of appearance of new subshells in neutral atoms correspond to the solution of the "Löwdin challenge" problem [6], which is connected with the Madelung empirical rule [7], which has no satisfactory explanation yet [8][9][10].…”

Section: S P S P S D P S D P S F D P S F D (2)mentioning

confidence: 99%

Spin-orbital exclusion principle and the periodic system

Vyatkin¹

2019

Pure and Applied Chemistry

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Groups of electrons, radial with respect to the atomic nucleus and with the same value of the orbital quantum number and the same number on the subshell, are considered. A spin-orbital exclusion principle is established, regulating the spin value distribution on the subshells with the same value of the orbital number. According to this principle, all subshells are divided into positive and negative ones, depending on the direction of the spin of their first electron. It is found that, in the real sequence of the appearance of new subshells, a spin-orbital periodicity takes place, which develops in cycles consisting of two periods that are mirror-symmetric to each other in the direction of the spin of their electrons. Moreover, atomic number of any period is equal to the sum of the principal and orbital quantum numbers of its subshells, and this can serve as an explanation for the Madelung rule. It is demonstrated that Mendeleev’s chemical periodicity lags behind the spin-orbital periodicity by two elements and repeats its structure. From these positions, the absence of a pair in the first period of Mendeleev’s table and the pairing of all its other periods are explained. Based on the obtained results, an eight-period table of elements, the prototype of which being Janet’s left-step table, is compiled and briefly described.

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Computations of Colorings 7D‐Hypercube's Hyperplanes for All Irreducible Representations

Balasubramanian

2019

J Comput Chem

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In the present study, we compute and enumerate the colorings of 7D‐hypercube for all of its hyperplanes (q = 1–7) for all 110 irreducible representations (IRs) of the seventh‐dimensional hyperoctahedral group consisting of 645,120 symmetry operations. The computations of colorings of the 7D‐hypercube are motivated by a number of chemical and biological applications such as the 7D‐hypercube representation of the periodic table, hypercube representations of water heptamer clusters, genetic regulatory networks, isomerization graphs, massively large data representations, and so forth. We have employed the Möbius inversion technique combined with generalized character cycle indices for 110 IRs to compute the generating functions for colorings of seven different types of hyperplanes of the 7D‐hypercube varying from the vertices (q = 7) to hexeracts (q = 1) of the 7D‐hypercube. Explicit computed tables are provided for 110 IRs from q = 1 to q = 7 for the 7D‐hypercube. © 2019 Wiley Periodicals, Inc.

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Can quantum ideas explain chemistry’s greatest icon?

Cited by 30 publications

References 6 publications

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

Spin-orbital exclusion principle and the periodic system

Computations of Colorings 7D‐Hypercube's Hyperplanes for All Irreducible Representations

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