Quantum theory of atoms

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

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. 

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

C.A Coulson in Quantum Theory of Atoms. Molecules and the Sohd State". P.O. Lowdin ed., Acad. Press, N. York (1966) p 601. 

Grant, I.P. (2007) Relativistic Quantum Theory of Atoms and Molecules. Theory and Computation, Springer, New York. 

A quantum theory of atoms in molecules insight on the effect of basis set superposition error removal... 

In this paper a method [11], which allows for an a priori BSSE removal at the SCF level, is for the first time applied to interaction densities studies. This computational protocol which has been called SCF-MI (Self-Consistent Field for Molecular Interactions) to highlight its relationship to the standard Roothaan equations and its special usefulness in the evaluation of molecular interactions, has recently been successfully used [11-13] for evaluating Eint in a number of intermolecular complexes. Comparison of standard SCF interaction densities with those obtained from the SCF-MI approach should shed light on the effects of BSSE removal. Such effects may then be compared with those deriving from the introduction of Coulomb correlation corrections. To this aim, we adopt a variational perturbative valence bond (VB) approach that uses orbitals derived from the SCF-MI step and thus maintains a BSSE-free picture. Finally, no bias should be introduced in our study by the particular approach chosen to analyze the observed charge density rearrangements. Therefore, not a model but a theory which is firmly rooted in Quantum Mechanics, applied directly to the electron density p and giving quantitative answers, is to be adopted. Bader s Quantum Theory of Atoms in Molecules (QTAM) [14, 15] meets nicely all these requirements. Such a theory has also been recently applied to molecular crystals as a valid tool to rationalize and quantitatively detect crystal field effects on the molecular densities [16-18]. 

Bader, R. F. W., and T. T. Nguyen-Dang. 1981. Quantum Theory of Atoms in Molecules-Dalton Revisited. Adv. Quant. Chem. 14, 63. 

The initial purpose of pioneer quantum mechanics was to provide the theoretical framework to account for the structure of hydrogen and the nuclear model of atoms in general. The final result, a quantum theory of atomic structure can be discussed in terms of the time-independent Schrodinger equation, in its most general form... 

J.C. Slater, Quantum theory of atomic structure, 1960,M McGraw-Hill, N.Y.M... 

The atoms defined in the quantum theory of atoms in molecules (QTAIM) satisfy these requirements [1], The atoms of theory are regions of real space bounded by a particular surface defined by the topology of the electron density and they have all the properties essential to their role as building blocks ... 

The quantum theory of atoms in molecules is described in texts and several reviews [1-4]. A qualitative survey of the essential definitions and their application to problems in the field of medicinal chemistry are given here with two purposes ... 

This chapter has provided an introduction to the ideas underlying the quantum theory of atoms in molecules, the theory that gives theoretical expression to chemical concepts and enables one to employ these concepts in a quantitative manner for prediction and for understanding of chemical problems. The theory is particularly well-suited to problems in medicinal chemistry where the important role of building block molecules enables one to make maximum use of the transferability of atoms and groups defined as open quantum systems. 

Boys, S. F. 1966. In Quantum Theory of Atoms, Molecules and the Solid State, Lowdin, P. O. (Ed.). Academic, New York. 

During the last five decades, an alternative way of looking at the quantum theory of atoms, molecules, and solids in terms of the electron density in three-dimensional (3D) space, rather than the many-electron wave function in the multidimensional configuration space, has gained wide acceptance. The reasons for such popularity of the density-based quantum mechanics are the following ... 

Recently, quantum calculations and topological analysis using the Quantum Theory of Atoms in Molecules (QTAIM) provide an explanation... 

Edmiston, C., Ruedenberg, K. Quantum Theory of Atoms, Molecules, and Solid State, p. 263. New York, N.Y. Academic Press 1966. 

C. Gatti and A. Famulari Interaction Energies and Densities. A Quantum Theory of Atom in Molecules insight on the Effect of Basis Set Superposition Error Removal , P.G. Mezey and B. Rohertson (Eds.), Understanding Chemical Reactivity Electron, Spin and Momentum Densities and Chemical Reactivity, Vol. 2, Kluwerhook series (1999). In press. 

Malta CF, Boyd RJ (eds) (2007) The quantum theory of atoms in molecules from solid state to DNA and drug design. Wiley-VCH, Weinheim... 

On the basis of his quantum theory of atomic structure, Niels Bohr believed that, since Urbain s celtium had been obtained from the rare earths, it could not be element 72, for the latter must be quadrivalent rather than trivalent and must belong to the zirconium family. He showed that the chemical properties of an atom are determined by the number and arrangement of the electrons within it and especially by the number... 

A. Pullman and B. Pullman, in Quantum Theory of Atoms, Molecules, Solid State (P. O. Lowdin, ed.), p. 345. Academic Press, New York, 1966. 

Table 3.2. Angular momentum eigenfunctions in LS-coupling for the electron configuration 2p2. From J. C. Slater, Quantum theory of atomic structure (1960), with the kind permission of J. F. Slater and The McGraw-Hill Companies.

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