Quantum mechanics, atomic structure postulates

The observed structure of the spectra of many-electron atoms is entirely accounted for by the following postulate Only eigenfunctions which are antisymmetric in the electrons , that is, change sign when any two electrons are interchanged, correspond to existant states of the system. This is the quantum mechanics statement (26) of the Pauli exclusion principle (43). 

A significant change in the theoretical treatment of atomic structure occurred in 1924 when Louis de Broglie proposed that an electron and other atomic particles simultaneously possess both wave and particle characteristics and that an atomic particle, such as an electron, has a wavelength X = h/p = h/mv. Shortly thereafter, C.J, Davisson and L.H. Germer showed experimentally the validity of this postulate. Dc Broglie s assumption that wave characteristics are inherent in every atomic particle was quickly followed by the development of quantum mechanics, in its most simple form, quantum mechanics introduces the physical laws associated with the wave properties of electromagnetic radiation into the physical description of a system of atomic particles. By means of quantum mechanics a much more satisfactory explanation of atomic structure can be developed. 

Several points concerning the above prescription should be emphasized. First of all, it is an arbitrary construction that is not derivable from the postulates of quantum mechanics. Second, since the presence of a sufficient number of the aforementioned maxima cannot be guaranteed in general, this prescription is by no means universal. Third, since atoms and molecules have infinite extends, similar considerations cannot be employed in a definition of molecular shape. In summary, although isolated molecules possess neither classical structures nor shapes [3], their geometries can be defined under certain conditions. 

A fundamental postulate of quantum mechanics is that atoms consist of a nucleus surrounded by electrons in discrete atomic orbitals. When atoms bond, their atomic orbitals combine to form molecular orbitals. The redistribution of electrons in the molecular orbitals determines the molecule s physical and chemical properties. QM methods do not employ atom or bond types but derive approximate solutions to the Schrodinger equation to optimize molecular structures and electronic properties. QM calculations demand significantly more computational resources than MM calculations for the same system. In part to address computer-resource constraints, QM calcu-... 

There is more good news. Anyone who has stared at the periodic table and has taken basic chemistry knows that the orbital structure postulated for atoms is the same for all kinds of atoms. And all atoms exhibit a line spectrum that is independent of the viewer s position. So there is no reason, in principle, why you couldn t solve this problem for other sorts of atoms too. The basic ideas are indeed the same. Of course, problems arise in interpretation. For example, if we are interpreting our little electron as a wave, then what are we supposed to do with two electrons After all, a wave plus a wave is still just a wave. As near as I can tell, quantum mechanics still has a way to go before it replaces the old fashioned pictures of helium, lithium and other, more complex, atoms. And any physicist can tell you that molecules, stripped of their pretty spherical symmetry, are trouble indeed. 

If the electron is in the Is state, the hydrogen atom is in its lowest state of energy. In a polyelectronic atom such as carbon (six electrons) or sodium (eleven electrons) it would not seem unreasonable if all the electrons were in the Is level, thereby giving the atom the lowest possible energy. We might denote such a structure for carbon by the symbol Is and for sodium, ls . This result is wrong, but from what has been said so far there is no apparent reason why it should be wrong. The reason lies in an independent and fundamental postulate of the quantum mechanics, the Pauli exclusion principle no two electrons... 

All science is based on a number of postulates. Quanmm mechanics has also elaborated a system of postulates that have been formulated to be as simple as possible and yet to be consistent with experimental results. Postulates are not supposed to be proved-their justification is efficiency. Quantum mechanics, the foundations of which date from 1925 and 1926, still represents the basic theory of phenomena within atoms and molecules. This is the domain of chemistry, biochemistry, and atomic and nuclear physics. Further progress (quantum electrodynamics, quantum field theory, and elementary particle theory) permitted deeper insights into the structure of the atomic nucleus but did not produce any fundamental revision of our understanding of atoms and molecules. Matter as described by non-relativistic quantum mechanics represents a system of electrons and nuclei, treated as pointlike particles with a definite mass and electric... 

The quantum mechanical model of atomic structure is based on a set of postulates that can only be justified on the basis of their ability to rationalize experimental behavior. However, the foundations of quantum theory have their origins in the field of classical wave mechanics. The fundamental postulates are as follows ... 

The selected results just presented demonstrate the kinds of information that can be obtained by using ab initio molecular orbital and DFT calculations. The studies to date have focused for the most part on structural and energetic properties of the various atomic, ionic, and molecular species that may be involved in the thermal decomposition of energetic salts. Also, theoretical calculations have been used to obtain quantitatively descriptions of the various elementary steps postulated in mechanisms of the dissociation processes of these salts and to predict the most probable initial steps. For both ADN and AP, quantum chemistry... 

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