✦ LIBER ✦

Angular dependence of Gaussian-Lobe orbitals. III. Polyhedric lobe edifices

✍ Scribed by H. Le Rouzo; B. Silvi

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 224 KB
Volume: 13
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560130306

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✦ Synopsis

Abstract

An analysis is presented that shows how the angular symmetry defects of lobe orbitals constructed from a polyhedric edifice can be accurately evaluated, and how these lobe orbitals can be related to harmonic Gaussian functions, the exponents being tranferred by a scale factor procedure.

📜 SIMILAR VOLUMES

Angular dependence of Gaussian-Lobe orbi

Angular dependence of Gaussian-Lobe orbitals. II. Set of axial Gaussian-Lobe orbitals

✍ H. Le Rouzo; B. Silvi 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 642 KB

## Abstract The topological properties of real spherical harmonic representations on the unit sphere have been found to provide a convenient tool to infer the lobe edifices which mimic these orbitals. The prohibitive number of lobes required in such an approach for __l__ > 2, can be avoided in usin

Angular dependence of Gaussian-Lobe orbi

Angular dependence of Gaussian-Lobe orbitals. I. Analysis of standard p- and d-orbitals

✍ H. Le Rouzo; B. Silvi 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 590 KB

## Abstract Multipole expansions of Gaussian‐lobe atomic orbitals around their centers are theoretically investigated in order to study the exact angular dependence of such functions. Analytical expressions of the multipole coefficients are derived for standard lobe orbitals. It is shown that the a

Axial gaussian-lobe orbitals: Optimizati

Axial gaussian-lobe orbitals: Optimization of highly angularly dependent functions

✍ H. Le Rouzo 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 697 KB

## Abstract Highly angularly dependent axial Gaussian‐lobe orbitals (AGLO) (up to __L__ = 5) are presented. The angular and radial optimizations of these functions have been realized on the ground of theoretical frameworks, previously reported in the literature and somewhat extended here. The numer