![]() īohr N (1913) On the constitution of atoms and molecules, Part I. īohr N (1913) The spectra of helium and hydrogen. March NH (1982) Electron density theory of atoms and molecules. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Hartree DR, Hartree W (1935) Self-consistent field, with exchange, for beryllium. Moller C, Plesset MS (1934) Note on an approximation treatment for many-electron systems. ![]() Slater JC (1930) Note on Hartree’s method. Gaunt JA (1928) A theory of Hartree’s atomic fields. Slater JC (1928) The self consistent field and the structure of atoms. Hartree DR (1928) The wave mechanics of an atom with a non-Coulomb central field. Schrödinger E (1926) An undulatory theory of the mechanics of atoms and molecules. Murray JS, Zadeh DH, Lane P, Politzer P (2018) The role of ‘excluded’ electronic charge in noncovalent interactions. Politzer P, Concha MC, Grice ME, Murray JS, Lane P, Zadeh DH (1998) Computational investigation of the structures and relative stabilities of amino/nitro derivatives of ethylene. Zadeh DH, Grice ME, Concha MC, Murray JS, Politzer P (1995) Nonlocal density functional calculation of gas phase heats of formation. Grice ME, Zadeh DH, Politzer P (1994) Calculated structure, heat of formation and decomposition energetics of 1, 3-dinitro-1, 3-diazacyclobutane. Politzer P, Zadeh DH (1994) Bond-Breaking Energies for 2, 2'-Dichlorodiethyl Sulfide (Sulfur Mustard) in Media of Different Dielectric Constants. Politzer P, Zadeh DH (1993) Relationship between dissociation energies, force constants, and bond lengths for some N–F and O–F bonds. Zadeh DH, Murray JS, Grice ME, Politzer P (1993) X–NO2 rotational energy barriers: Local density functional calculations. Zadeh DH, Murray JS, Grodzicki M, Seminario JM, Politzer P (1992) C-H Bond dissociation of acetylene: local density functional calculations. Zadeh DH, Grodzicki M, Seminario JM, Politzer P (1991) Computational study of the concerted gas-phase triple dissociations of 1, 3, 5-triazacyclohexane and its 1, 3, 5-trinitro derivative (RDX). Zadeh DH, Murray JS, Redfern PC, Politzer P (1991) Computational study of the nitrogen-nitro rotational energy barriers in some aliphatic and alicyclic nitramines. Zadeh DH (2022) Atomic excited states and the related energy levels. Zadeh DH (2021) Molecular theory considering nuclear potential wells. Zadeh DH (2019) A new approach to estimate atomic energies. Zadeh DH (2019) Atomic shells according to ionization energies. Zadeh DH (2017) Electronic structures of elements according to ionization energies. The focus of this article is mainly atomic theory which will expand to molecular theory in future articles. This article did not use any of the usual ab initio or DFT, or basis sets, or force field molecular-dynamics techniques. ![]() So the key is in better understanding of the subjects and not in development of complicated computational tools and theoretical techniques. If desired, one can also use a simple personal programing technique to generate the desired results. The presented atomic theory does not need any sophisticated software and/or heavy computations. MethodsĪll of the calculations and figures presented in this article are done by simple calculators and the use of Microsoft software including excel spreadsheet. Building new pathways would help not only with the ongoing scientific achievements but it would also help in classrooms and the education of next future generations. Finally, the article goes through some examples, cases, and details to present the differences between the new suggested approach and the current classical atomic theory. Then, it suggests a more reasonable approach through several presented simple formulas which would generate results consistent with the experimental data. The article first reviews the current classical atomic theory, and discusses some of its flaws. Hence, the success may simplify the process and eliminate the need to sophisticated software and heavy computations. It is all about opening new pathways and method-developments which need to be simple, reasonable, rational, and applicable to all chemicals and be closely consistent with the experimental data and real world. This article is an initiation to build reasonable atomic/molecular theory to study chemicals utilized in different sectors of science including chemistry, biology, and medicine as well as the material science.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |