A periodic table of free diatomic molecules—II predicted internuclear separations from curve-fitted data

Hefferlin, Ray; Kuhlman, H.; Campbell, R. F.; Gimbel, David

doi:10.1016/0022-4073(79)90064-5

Cited by 7 publications

(2 citation statements)

References 6 publications

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“…The outer matrix product periodic system of diatomic molecules consists of the molecular symbols embedded in this four-dimensional space. Using these four independent variables, the tabulated data have been treated with least-squares 6 and neural network methods, 7,8 resulting in the capability to make forecasts for large numbers of molecules not in the original tables. 9 Tabulated data for triatomic molecules have been plotted on functions of the three atomic group numbers, one plot for each choice of atomic period numbers.…”

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Periodic Systems of Molecules as Elements of Shchukarev's “Supermatrix”, i.e. the Chemical Element Periodic System

Latysheva

Hefferlin

2004

J. Chem. Inf. Comput. Sci.

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Generations of Soviet scientists contributed invaluable insights into molecular classification. Unfortunately, this research is little appreciated in much of the world. Among these workers S. A. Shchukarev was of great importance. His and his followers' legacy includes a host of graphical displays showing enthalpies of formation of gaseous molecules from free atoms DeltaH(a) and standard enthalpies of formation of substances plotted on the atomic number of the central elements, on their oxidation states, their internuclear separations, and other variables for a wide range of molecules. These graphs serve as databases, from which data can be extracted, to moderate precision, visually. We discuss graphs for one very limited set, or "pleiade" (gas-phase oxides of nitrogen), and for three much broader sets, or subsystems (gas-phase fluorides of all main subgroup atoms and oxides of transition-metal atoms in gas-phase and in STP conditions). When dissolved in water, molecules lose their identities but periodicity is echoed in the acids and aquocations that are formed. We show, as an example in tabular form, that redox potentials of high-oxygen acids containing S, Se, and Te change concomitantly with DeltaH(a ) and DeltaH(f) of their hexafluorides. We present graphical evidence that three properties for cations of groups 1-3 (in the short version of the periodic chart) behave similarly and share the periodicity of the elements. One of the properties is related to the ionization potential, which is shown in a tabular example to vary concomitantly with energy of hydration. It was the ultimate goal of S. A. Shchukarev that the transformation of any one graphical database into any other, having different molecules under different conditions, would be made mathematically.

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Periodic Systems of Molecules as Elements of Shchukarev's “Supermatrix”, i.e. the Chemical Element Periodic System

Latysheva

Hefferlin

2004

J. Chem. Inf. Comput. Sci.

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“…One-dimensional least-squares fitting and prediction of diatomic molecular data with respect to periods (Section 5.4) was done in a very preliminary way [11,51]. Subsequently, triatomic molecules with s and p atoms were subjected to multiple-regression smoothing and forecasts, using powers of the three axes described in the previous section, just to see what general trends might emerge.…”

Section: Least-squares and Multiple-regression Resultsmentioning

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Kronecker-Product Periodic Systems of Small Gas-Phase Molecules and the Search for Order in Atomic Ensembles of Any Phase

Hefferlin¹

2008

CCHTS

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The periodic law, manifested in the chart of the elements, is so fundamental in chemistry and related areas of physics that the question arises "Might periodicity among molecules also be embodied in a periodic system?" This review paper details how a particular periodic system of gas-phase diatomic molecules, allowing for the forecasting of thousands of new data, was developed. It can include ionized and even quarked-nuclei molecules and it coincides with locality (averaging) and the additivity found in some data; it has interesting vector properties, and it may be related in challenging ways to partial order. The review then explains how periodic systems for triatomic and four-atomic species are evolving along a similar path. The systems rest largely upon exhaustive comparisons of tabulated data, relate to some extent to the octet rule, and include reducible representations of the dynamic group SO(4) in higher spaces. Finally, the paper shows how periodicity can be quantified in data for larger molecules. Data for properties of homologous or substituted molecules, in any phase, are quantified with a vector index, and the index for one set can be transformed into that for another set.

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Modern Quantum Look at the Periodic Table of Elements

Ostrovsky¹

2003

Fundamental World of Quantum Chemistry

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A periodic table of free diatomic molecules—II predicted internuclear separations from curve-fitted data

Cited by 7 publications

References 6 publications

Periodic Systems of Molecules as Elements of Shchukarev's “Supermatrix”, i.e. the Chemical Element Periodic System

Periodic Systems of Molecules as Elements of Shchukarev's “Supermatrix”, i.e. the Chemical Element Periodic System

Kronecker-Product Periodic Systems of Small Gas-Phase Molecules and the Search for Order in Atomic Ensembles of Any Phase

Modern Quantum Look at the Periodic Table of Elements

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