Closing in on Chemical Bonds by Opening up Relativity Theory

Whitney, Cynthia Kolb

doi:10.3390/ijms9030272

Cited by 3 publications

(8 citation statements)

References 10 publications

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“…Across this eminent research in the directions of electronegativity and chemical hardness, there have been distinguished as providing a special way of treating complex phenomena: by variational principles, so employing them in the most general way, they also provided a fruitful analytical tools for the quantification of atoms-in-bonding and atoms-in-molecules in a way that is not reductive to physics [ 120 , 121 ]. In this line, the present work succeeded in combining electronegativity and chemical hardness into the so-called chemical power, viewed as their ratio, and further inspiring the construction of the chemical orthogonal space (COS) with the consequence in generalizing the previous Parr–Pearson modelling of chemical bonding; apart of “rediscovering” the maximum charge transfer in chemical reactivity and PP approach as a limiting B→A (2D→1D) geometrical framework [ 6 , 11 ], the present COS also solves the long-term controversy about the non-zero values for charge transfer and exchanged energies in homonuclear bondings.…”

Section: Discussionmentioning

confidence: 99%

Chemical Bonding by the Chemical Orthogonal Space of Reactivity

Putz

2020

IJMS

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The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e., reactivity vs. stability or the HOMO-LUMO middy level vs. the HOMO-LUMO interval (gap). Thus, atoms-in-molecule/bond electronegativity and chemical hardness are provided for in orthogonal space (COS), along with a generalized analytical expression of the exchanged electrons in bonding. Moreover, the present formalism surpasses the earlier Parr–Pearson limitation to the context of hetero-bonding molecules so as to also include the important case of covalent homo-bonding. The connections of the present COS analysis with PP formalism is analytically revealed, while a numerical illustration regarding the patterning and fragmentation of chemical benchmarking bondings is also presented and fundamental open questions are critically discussed.

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Section: Discussionmentioning

confidence: 99%

Chemical Bonding by the Chemical Orthogonal Space of Reactivity

Putz

2020

IJMS

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“…(Ref. [1] gave a detailed development of the IP ’s for IO > 1 and presented the information without using the decomposition of IP 1 ,Z into IP 1,1 and IP 1 ,Z . )…”

Section: Algebraic Chemistrymentioning

confidence: 99%

“…Ionization potentials are generally measurable, and data about them is fairly abundant. As shown in [ 1 ], ionization potentials fall into reliable patterns that can be characterized algebraically. Ionization potentials constitute the basic information needed to support the calculations in the following Sections.…”

Section: Algebraic Chemistrymentioning

confidence: 99%

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On the Several Molecules and Nanostructures of Water

Whitney¹

2012

IJMS

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This paper investigates the water molecule from a variety of viewpoints. Water can involve different isotopes of Hydrogen and Oxygen, it can form differently shaped isomer molecules, and, when frozen, it occupies space differently than most other substances do. The tool for conducting the investigation of all this is called ‘Algebraic Chemistry’. This tool is a quantitative model for predicting the energy budget for all sorts of changes between different ionization states of atoms that are involved in chemical reactions and in changes of physical state. The model is based on consistent patterns seen in empirical data about ionization potentials, together with rational scaling laws that can interpolate and extrapolate for situations where no data are available. The results of the investigation of the water molecule include comments, both positive and negative, about technologies involving heavy water, poly water, Brown’s gas, and cold fusion.

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“…On the other side, although many of the relativistic effects were explored by considering them in the self-consistent equation of atomic and molecular structure computation [ 58 – 62 ], the recent reloaded thesis of Einstein’s special relativity [ 63 , 64 ] into the algebraic formulation of chemistry [ 65 – 67 ], widely asks for a further reformation of the chemical bonding quantum-relativistic vision [ 68 ].…”

Section: Introductionmentioning

confidence: 99%

The Bondons: The Quantum Particles of the Chemical Bond

Putz

2010

IJMS

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By employing the combined Bohmian quantum formalism with the U(1) and SU(2) gauge transformations of the non-relativistic wave-function and the relativistic spinor, within the Schrödinger and Dirac quantum pictures of electron motions, the existence of the chemical field is revealed along the associate bondon particle B̶ characterized by its mass (mB̶), velocity (vB̶), charge (eB̶), and life-time (tB̶). This is quantized either in ground or excited states of the chemical bond in terms of reduced Planck constant ħ, the bond energy Ebond and length Xbond, respectively. The mass-velocity-charge-time quaternion properties of bondons’ particles were used in discussing various paradigmatic types of chemical bond towards assessing their covalent, multiple bonding, metallic and ionic features. The bondonic picture was completed by discussing the relativistic charge and life-time (the actual zitterbewegung) problem, i.e., showing that the bondon equals the benchmark electronic charge through moving with almost light velocity. It carries negligible, although non-zero, mass in special bonding conditions and towards observable femtosecond life-time as the bonding length increases in the nanosystems and bonding energy decreases according with the bonding length-energy relationship Ebondfalse[italickcal/italicmolfalse]×Xbondfalse[A0false]=182019, providing this way the predictive framework in which the B̶ particle may be observed. Finally, its role in establishing the virtual states in Raman scattering was also established.

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Closing in on Chemical Bonds by Opening up Relativity Theory

Cited by 3 publications

References 10 publications

Chemical Bonding by the Chemical Orthogonal Space of Reactivity

Chemical Bonding by the Chemical Orthogonal Space of Reactivity

On the Several Molecules and Nanostructures of Water

The Bondons: The Quantum Particles of the Chemical Bond

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