Model shell

Dynamic models for ionic lattices recognize explicitly the force constants between ions and their polarization. In shell models, the ions are represented as a shell and a core, coupled by a spring (see Refs. 57-59), and parameters are evaluated by matching bulk elastic and dielectric properties. Application of these models to the surface region has allowed calculation of surface vibrational modes [60] and LEED patterns [61-63] (see Section VIII-2). 

Rowe D J 1968 Equation-of-motion method and the extended shell model Rev. Mod. Phys. 40 153-66 I applied these ideas to excitation energies in atoms and molecules in 1971 see equation (2.1)-(2.6) in ... 

Cl.1.3.1 SIMPLE METAL CLUSTERS AND THE ELECTRON SHELL MODEL... 

Figure Cl. 1.2. (a) Mass spectmm of sodium clusters (Na ), N= 4-75. The inset corresponds to A = 75-100. Note tire more abundant clusters at A = 8, 20, 40, 58, and 92. (b) Calculated relative electronic stability, A(A + 1) - A(A0 versus N using tire spherical electron shell model. The closed shell orbitals are labelled, which correspond to tire more abundant clusters observed in tire mass spectmm. Knight W D, Clemenger K, de Heer W A, Saunders W A, Chou M Y and Cohen ML 1984 Phys. Rev. Lett. 52 2141, figure 1.

The spherical shell model can only account for tire major shell closings. For open shell clusters, ellipsoidal distortions occur [47], leading to subshell closings which account for the fine stmctures in figure C1.1.2(a ). The electron shell model is one of tire most successful models emerging from cluster physics. The electron shell effects are observed in many physical properties of tire simple metal clusters, including tlieir ionization potentials, electron affinities, polarizabilities and collective excitations [34]. 

The Langevin model has been employed extensively in the literature for various numerical and physical reasons. For example, the Langevin framework has been used to eliminate explicit representation of water molecules [22], treat droplet surface effects [23, 24], represent hydration shell models in large systems [25, 26, 27], or enhance sampling [28, 29, 30]. See Pastor s comprehensive review [22]. 

For two and three dimensions, it provides a erude but useful pieture for eleetronie states on surfaees or in erystals, respeetively. Free motion within a spherieal volume gives rise to eigenfunetions that are used in nuelear physies to deseribe the motions of neutrons and protons in nuelei. In the so-ealled shell model of nuelei, the neutrons and protons fill separate s, p, d, ete orbitals with eaeh type of nueleon foreed to obey the Pauli prineiple. These orbitals are not the same in their radial shapes as the s, p, d, ete orbitals of atoms beeause, in atoms, there is an additional radial potential V(r) = -Ze /r present. However, their angular shapes are the same as in atomie strueture beeause, in both eases, the potential is independent of 0 and (j). This same spherieal box model has been used to deseribe the orbitals of valenee eleetrons in elusters of mono-valent metal atoms sueh as Csn, Cun, Nan and their positive and negative ions. Beeause of the metallie nature of these speeies, their valenee eleetrons are suffieiently deloealized to render this simple model rather effeetive (see T. P. Martin, T. Bergmann, H. Gohlieh, and T. Lange, J. Phys. Chem. 6421 (1991)). 

In two-dimensional solids theory, the size of the solid in a fixed direction is assumed to be small as compared to the other ones. Therefore, all characteristics of the thin solid are referred to a so-called mid-surface, and one obtains the two-dimensional model. Let us give the construction of plate and shell models (Donnell, 1976 Vol mir, 1972 Lukasiewicz, 1979 Mikhailov, 1980). 

The problem similar to that considered in the preceding section is analysed here for the linear shallow shell model. 

Here,. Ai(X) is the partial SASA of atom i (which depends on the solute configuration X), and Yi is an atomic free energy per unit area associated with atom i. We refer to those models as full SASA. Because it is so simple, this approach is widely used in computations on biomolecules [96-98]. Variations of the solvent-exposed area models are the shell model of Scheraga [99,100], the excluded-volume model of Colonna-Cesari and Sander [101,102], and the Gaussian model of Lazaridis and Karplus [103]. Full SASA models have been used for investigating the thermal denaturation of proteins [103] and to examine protein-protein association [104]. 

Although not strictly part of a model chemistry, there is a third component to every Gaussian calculation involving how electron spin is handled whether it is performed using an open shell model or a closed shell model the two options are also referred to as unrestricted and restricted calculations, respectively. For closed shell molecules, having an even number of electrons divided into pairs of opposite spin, a spin restricted model is the default. In other words, closed shell calculations use doubly occupied orbitals, each containing two electrons of opposite spin. 

It is also possible to define spin restricted open shell models (keyword prefix RO). See he Gaussian User s Reference for more information. 

THE CLOSE-PACKED-SPHERON MODEL OF ATOMIC NUCLEI AND ITS RELATION TO THE SHELL MODEL... 

To avoid confusion with the shells of the shell model of the nucleus we shall refer to the layers of spherons by special names the mantle for the surface layer, and the outer core and inner core for the two other layers of a three-layer nucleus. 

The Relation between the Shell Model and Layers of Spherons.—In the customary nomenclature for nucleon orbitals the principal quantum number n is taken to be nr + 1, where nr> the radial quantum number, is the number of nodes in the radial wave function. (For electrons n is taken to be nT + l + 1.) The nucleon distribution function for n = 1 corresponds to a single shell (for Is a ball) about the origin. For n = 2 the wave function has a small negative value inside the nodal surface, that is, in the region where the wave function for n = 1 and the same value of l is large, and a large value in the region just beyond this surface. 

The nature of the radial wave functions thus leads us to the following interpretation1 of the subshells of the shell model ... 

The Structural Basis of the Magic Numbers.—Elsasser10 in 1933 pointed out that certain numbers of neutrons or protons in an atomic nucleus confer increased stability on it. These numbers, called magic numbers, played an important part in the development of the shell model 4 s it was found possible to associate them with configurations involving a spin-orbit subsubshell, but not with any reasonable combination of shells and subshells alone. The shell-model level sequence in its usual form,11 however, leads to many numbers at which subsubshells are completed, and provides no explanation of the selection of a few of them (6 of 25 in the range 0-170) as magic numbers. 

The close-packed-spheron theory8 incorporates some of the features of the shell model, the alpha-particle model, and the liquid-drop model. Nuclei are considered to be close-packed aggregates of spherons (helicons, tritons, and dineutrons), arranged in spherical or ellipsoidal layers, which are called the mantle, the outer core, and the inner core. The assignment of spherons, and hence nucleons, to the layers is made in a straightforward way on... 

I assume that in nuclei the nucleons may. as a first approximation, he described as occupying localized 1. orbitals to form small clusters. These small clusters, called spherons. arc usually hclions, tritons, and dincutrons in nuclei containing an odd number of neutrons, an Hc i cluster or a deuteron may serve as a spheron. The localized l.v orbitals may be described as hybrids of the central-field orbitals of the shell model. 

Certain numbers of neutrons and protons were recognized by Elsasser (75) as conferring increased stability on nuclei. These numbers are 2, 8, 20, 50, 82, and 126. (The set is sometimes considered to include 28 also.) It was in part their effort to account for these numbers that led Mayer and Haxel, Jensen, and Suess to propose their shell model with spin-orbit coupling. 

The close-packed-spheron theory of nuclear structure may be described as a refinement of the shell model and the liquid-drop model in which the geometric consequences of the effectively constant volumes of nucleons (aggregated into spherons) are taken into consideration. The spherons are assigned to concentric layers (mantle, outer core, inner core, innermost core) with use of a packing equation (Eq. I), and the assignment is related to the principal quantum number of the shell model. The theory has been applied in the discussion of the sequence of subsubshells, magic numbers, the proton-neutron ratio, prolate deformation of nuclei, and symmetric and asymmetric fission. 

In a recent paper we used the temperature sequence of EXAFS measurements of the reduced catalyst In H2 to determine the temperature dependence of the disorder. (7 ) Comparable data was obtained for Ft metal over the same temperature range. The analysis proceeded by fitting the 1st coordination shell catalyst data to a 2-shell model In which the 1st shell was assumed to be that part of the Ft cluster... 

Figure 14. (a) Full-shell model of Au55(PPh3)i2CL and (b) STM... 

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