Literature DB >> 31776795

A new approach to estimate atomic energies.

Dariush H Zadeh1.   

Abstract

A new approach to estimate atomic energies is introduced. The method is based on utilization of experimental ionization energies as well as conversion of "n-electron atomic systems" to n "one-electron systems." Sample detail calculations are presented with typical graphs to show the distribution of different types of energy within an atom. The breakdown of atomic energies into kinetic, electron-nucleus attraction, and electron-electron repulsion is shown within an atom as well the total of energies of each type for elements. Then in a following step, the variations in kinetic, electron-electron, and electron-nucleus interaction energies of electrons as evidence for atomic shell changes are presented. Furthermore, the article overviews the spatial gaps between orbitals as an added evidence for existence of electronic shells. The findings in this article have significant implications for the structure of atoms and the layout of periodic table. Graphical abstractElectronic energy variations of barium (Ba) for kinetic, electron-electron repulsion, and electron-nucleus energies versus electron number.

Keywords:  Atomic energy; Atomic shell structure; Electron-electron repulsion energy; Electron-nucleus attraction energy; Ionization energy; Kinetic energy; Periodic table; Spatial gaps

Year:  2019        PMID: 31776795     DOI: 10.1007/s00894-019-4259-1

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  16 in total

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Journal:  J Chem Phys       Date:  2016-02-07       Impact factor: 3.488

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Journal:  Proc Natl Acad Sci U S A       Date:  2013-07-30       Impact factor: 11.205

3.  SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding.

Authors:  Lane W Votapka; Benjamin R Jagger; Alexandra L Heyneman; Rommie E Amaro
Journal:  J Phys Chem B       Date:  2017-03-03       Impact factor: 2.991

4.  Ultrafast 2D-IR and simulation investigations of preferential solvation and cosolvent exchange dynamics.

Authors:  Josef A Dunbar; Evan J Arthur; Aaron M White; Kevin J Kubarych
Journal:  J Phys Chem B       Date:  2015-05-12       Impact factor: 2.991

5.  Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface.

Authors:  Ross D Hoehn; Marcelo A Carignano; Sabre Kais; Chongjing Zhu; Jie Zhong; Xiao C Zeng; Joseph S Francisco; Ivan Gladich
Journal:  J Chem Phys       Date:  2016-06-07       Impact factor: 3.488

6.  Atomic shells according to ionization energies.

Authors:  Dariush H Zadeh
Journal:  J Mol Model       Date:  2019-07-26       Impact factor: 1.810

7.  Toward Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction.

Authors:  Frédéric A L Mauguière; Peter Collins; Stamatis Stamatiadis; Anyang Li; Gregory S Ezra; Stavros C Farantos; Zeb C Kramer; Barry K Carpenter; Stephen Wiggins; Hua Guo
Journal:  J Phys Chem A       Date:  2016-03-11       Impact factor: 2.781

8.  Reliability assessment for large-scale molecular dynamics approximations.

Authors:  Francesca Grogan; Michael Holst; Lee Lindblom; Rommie Amaro
Journal:  J Chem Phys       Date:  2017-12-21       Impact factor: 3.488

9.  Robust gold nanorods stabilized by bidentate N-heterocyclic-carbene-thiolate ligands.

Authors:  Michelle J MacLeod; Aaron J Goodman; Hong-Zhou Ye; Hung V-T Nguyen; Troy Van Voorhis; Jeremiah A Johnson
Journal:  Nat Chem       Date:  2018-11-12       Impact factor: 24.427

10.  Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.

Authors:  Xinqiang Ding; Jonah Z Vilseck; Ryan L Hayes; Charles L Brooks
Journal:  J Chem Theory Comput       Date:  2017-05-26       Impact factor: 6.006

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  2 in total

1.  Molecular theory considering nuclear potential wells.

Authors:  Dariush Habibollah Zadeh
Journal:  J Mol Model       Date:  2021-05-25       Impact factor: 1.810

2.  Atomic excited states and the related energy levels.

Authors:  Dariush Habibollah Zadeh
Journal:  J Mol Model       Date:  2022-08-30       Impact factor: 2.172

  2 in total

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