نتایج جستجو برای: Potential energy functions
تعداد نتایج: 2077159 فیلتر نتایج به سال:
in order to represent the potential energy function over the whole range of r, many potentialenergy functions have been proposed. in the present paper, we employ many potential energyfunctions, to use numerov method for solving the nuclear schrödinger equation for the ifmolecule, as an example of a heteronuclear diatomic molecules. then we determine thespectroscopic constants eω , e e x ω , e b...
complicated potential structure formed at a constriction of positive column of a dc discharge with heated cathode in he at low discharge currents is investigated. according to the potential structure, electrons and ions are accelerated by the electric field and their energy distribution functions acquire multi humped shapes. additional maximums on distribution functions quickly disappear due to...
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
Complicated potential structure formed at a constriction of positive column of a DC discharge with heated cathode in He at low discharge currents is investigated. According to the potential structure, electrons and ions are accelerated by the electric field and their energy distribution functions acquire multi humped shapes. Additional maximums on distribution functions quickly disappear due to...
in this paper, one of the numerical solution method of one- particle, one dimensional timeindependentschrodinger equation are presented that allows one to obtain accurate bound state eigenvalues and functions for an arbitrary potential energy function v(x).for each case, we draw eigen functions versus the related reduced variable for the correspondingenergies. the paper ended with a comparison ...
an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...
In this paper, one of the numerical solution method of one- particle, one dimensional timeindependentSchrodinger equation are presented that allows one to obtain accurate bound state eigenvalues and functions for an arbitrary potential energy function V(x).For each case, we draw eigen functions versus the related reduced variable for the correspondingenergies. The paper ended with a comparison ...
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