Theories of atoms

Parr R G and Yang W 1994 Density-Functional Theory of Atoms and Molecules (New York Oxford)... 

A 1.2.2 QUANTUM THEORY OF ATOMIC AND MOLECULAR STRUCTURE AND MOTION... 

Harris J 1987 Notes on the theory of atom-surface scattering Phys.scr. 36 156... 

Murrell J N and Bosanac S D 1989 introduction to the Theory of Atomic and Molecular Collisions (New York Wiley)... 

Miller W H 1970 Semiclassical theory of atom-diatom collisions path integrals and the classical S matrix J. Chem. Phys. 53 1949-59... 

Sinanoglu O 1961 Many-electron theory of atoms and molecules Proc. US Natl Acad. Sc/. 47 1217-26... 

Sinanoglu O 1962 Many-electron theory of atoms and moleoules I. Shells, eleotron pairs vs many-eleotron oorrelatlons J. Chem. Phys. 36 706-17... 

Reinhardt W P 1982 Complex coordinates in the theory of atomic and molecular structure and dynamics Ann. Rev. Phys. Chem. 35 223... 

N. F. Mott and H. S. W. Massey, The Theory of Atomic Collisions, Oxford University Press, London, 1965. 

Partitioning Electron Density The Theory of Atoms in Molecules... 

R F W Bader s theory of atoms in molecules [Bader 1985] provides an alternative way to partition the electrons between the atoms in a molecule. Bader s theory has been applied to many different problems, but for the purposes of our present discussion we will concentrate on its use in partitioning electron density. The Bader approach is based upon the concept of a gradient vector path, which is a cuiwe around the molecule such that it is always perpendicular to the electron density contours. A set of gradient paths is drawn in Figure 2.14 for formamide. As can be seen, some of the gradient paths terminate at the atomic nuclei. Other gradient paths are attracted to points (called critical points) that are... 

The Theory of Atomic Spectra, E. U. Condon and G. H. Shortley, Cambridge Univ. Press, Cambridge, England (1963)- Condon and Shortley. 

The development of the structural theory of the atom was the result of advances made by physics. In the 1920s, the physical chemist Langmuir (Nobel Prize in chemistry 1932) wrote, The problem of the structure of atoms has been attacked mainly by physicists who have given little consideration to the chemical properties which must be explained by a theory of atomic structure. The vast store of knowledge of chemical properties and relationship, such as summarized by the Periodic Table, should serve as a better foundation for a theory of atomic structure than the relativity meager experimental data along purely physical lines. ... 

L. Szasz, Pseudopotential Theory of Atoms and Molecules John Wiley Sons, New ork (1985). 

R. G. Parr, W. Yang, Demity-Functional Theory of Atoms and Molecules Oxford, Oxford (1989). 

Th ere are sim ilar expression s for sym m etry related in tegrals (sslyy), etc. For direct comparison with CNDO, F is computed as in CNDO. The other INDO parameters, and F, are generally obtained [J. I. Slater, Quantum Theory of Atomic Structure, McGraw-Hill Book Company, Vol. 1, New York, I960.] from fits to experimental atomic energy levels, although other sources for these Slater-Con don parameters are available. The parameter file CINDO.ABP contains the values of G and F (columns 9 and 10) in addition to the CNDO parameters. 

R. G. Part and W. Yang, Density-Functional Theory of Atoms andMolecules, Oxford Urdversity Press, New York, 1989. 

Finally, we can replace AG by AH(T - T)/T and the theory of atomic vibrations tells us that V kT/h, where h is Planck s constant. The equation for thus reduces to... 

The theory of atoms in molecules of R. F. W. Bader and coworkers provides another, more sophisticated approach to atomic charges and related properties. Jerzy CiosJowski has drawn on and extended this theory, and he is responsible for the AIM faciJityin Gaussian. 

The theory of atoms in molecules defines chemical properties such as bonds between atoms and atomic charges on the basis of the topology of the electron density p, characterized in terms of p itself, its gradient Vp, and the Laplacian of the electron density V p. The theory defines an atom as the region of space enclosed by a zero-/lMx surface the surface such that Vp n=0, indicating that there is no component of the gradient of the electron density perpendicular to the surface (n is a normal vector). The nucleus within the atom is a local maximum of the electron density. 

N, Bohr explained the form of the periodic table on the basis of his theory of atomic stnicture and showed that... 

Notice that 1 haven t made any mention of the LCAO procedure Hartree produced numerical tables of radial functions. The atomic problem is quite different from the molecular one because of the high symmetry of atoms. The theory of atomic structure is simplified (or complicated, according to your viewpoint) by angular momentum considerations. The Hartree-Fock limit can be easily reached by numerical integration of the HF equations, and it is not necessary to invoke the LCAO method. 

March, N. H. (1992) Electron Density Theory of Atoms and Molecules, Academic Press, London. 

Sinanoglu, 0. [1961] Many-Electron Theory of Atoms and Molecules, Proceedings of the National Academy of Sciences of the United States of America, 47(8), p. 1217. 

Slater, J. C. [1949] Quantum Theory of Atomic Structure, McGraw-Hill, New York. 

Moseley photographed characteristic spectra for some 38 elements that could serve as x-ray tube targets. In two papers,37 he not only uncovered structure in the K and L spectra—he alscr established the atomic number as more fundamental than the atomic weight, and he provided brilliant support for- the Bohr theory of atomic structure. 

---