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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 2:18 |
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Conference: Bucharest University Faculty of Physics 2024 Meeting
Section: Theoretical and Computational Physics, High-Energy Physics, Applied Mathematics
Title:
Method for computing the energy of H2, HF, BH, H2O, CH4, H2SO4, diamond with the valence bond and molecular orbital theories using MATLAB R2014a and obtaining the monotone increase of the total energy of the electrons when the internuclear distance increase
Authors:
Stefan Domokos
Affiliation:
Editura Scientific Technology
E-mail
sqdomokos@yahoo.com
Keywords:
Computation; Valence bond; Molecular orbital
Abstract:
With the wave function c(ab+ba)+aa+bb [1], using MATLAB, we computed all the integrals for the H2 molecule, by variation of the internuclear distance and the shielding constant [2], and we obtained the energy -31,4511 eV, the internuclear distance 1,46 a0, the percent of the Heitler-London wave function 2,8688, the shielding constant 1,193, and monotone increase of the total energy of the electrons when the internuclear distance increase, that lead to the minimum of the energy as the sum of two monotone energies, the electrons energy and the internuclear energy, and by quadratic fit of the total energy of the H2 molecule with MATLAB we obtained y=6,1*x^2-18*x-18 eV, and computation of many integrals for the energy of the HF molecule [3], and all the integrals of BH molecule [4], we obtained the results from these papers, and if we will compute the integrals for the energy for the H2O molecule [5], [6], for the CH4 molecule [5], for the H2SO4 molecule [7], and for the diamond [8], we will show that the total energy of the electrons has monotone increase when the internuclear distance increase and the angle between the bonds is resulting by adding the electrons energy to the internuclear Coulomb energy.
References:
[1] Weinbaum, Sidney, J. Chem. Phys, vol. 1, pag. 539, (1933).
[2] Snyder, Lawrence C., J. Chem. Phys., vol. 55, pag. 95, (1971).
[3] Kastler, D., J. Chim. Phys., vol. 50, pag. 556, (1953).
[4] Sahni, R. C., J. Chem. Phys., vol. 25, pag. 332, (1956).
[5] Van Vleck, J. H., J. Chem. Phys., vol. 1, pag. 177, (1933).
[6] Coolidge, A. S., Phys. Rev., vol. 42, pag. 189, (1932).
[7] Cartwright, C. Hawley, J. Chem. Phys., vol. 4, pag. 413, (1936).
[8] Schmid, L. A., Am. J. Phys., vol. 22, pag. 255, (1954).
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