Floating spherical Gaussian orbital model

A floating spherical Gaussian orbital model for polymers. ... 

THE FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL (FSGO)... 

Structural Considerations and Spectroscopic Properties.—The geometry of three conformations of cyclopentane, planar half chair (C2), and envelope (CJ, has been investigated by means of a floating spherical Gaussian orbital model which allows for extensive optimization of geometry. Relative to the half-chair the and planar forms were calculated to be 2.6 and 9.8 kcal mol less stable, values which are larger than found previously. 

A. A. Frost, J, Chem. Phys., 47, 3707 (1967). Floating Spherical Gaussian Orbital Model of Molecular Structure. 1. Computational Procedure. LiH as an Example and A. A. Frost, J. Chem. Phys, 47, 3714 (1967). Floating Spherical Gaussian Orbital Model of Molecular Structure. II. One- and Two-Electron-Pair Systems. 

This consideration excludes the free-electron model for example, and the Floating Spherical Gaussian Orbital approach in its simplest form. 

The last approach dealt with in this section is the Floating Spherical Gaussian Orbital (FSGO) model and related methods. The original FSGO model introduced fay Frost is very simple. It treats chemical bonds in terms of localized orbitals, in a very close correspondence with chemical concepts. Each localized orbital (inner... 

A Floating Spherical Gaussian Orbital (FSGO) model for polymers calculation of X-ray diffraction structure factors. They have evaluated electron densities and related X-ray structure factors for polyethylene. 

Specifically, floating spherical Gaussian orbitals (FSGO), developed from an extension of Frost s simple electron pair model of molecular electronic structure, are used as basis functions in SCF-MO and Cl calculations. As will be described in the following section, these functions, unlike atomic basis orbitals, generally are not confined to atoms, but are allowed to occupy electron-rich regions corresponding... 

To investigate microscopic effects, the basis set used to obtain supermolecule descriptions and point charge models derived therefrom is a set of floating spherical Gaussian orbitals (FSGO), defined [4] as... 

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