✦ LIBER ✦

A minimum gaussian lobe representation of 3d orbitals

✍ Scribed by D.D. Shillady; F.S. Richardson

Book ID: 107731516
Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 391 KB
Volume: 6
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85094-1

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📜 SIMILAR VOLUMES

Spherically symmetric axial Gaussian lob

Spherically symmetric axial Gaussian lobe 3d and 4f orbitals

✍ Donald D. Shillady; David B. Talley 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 444 KB

## Abstract The axial Gaussian lobe orbital (AGLO) representations of 3__d__ and 4__f__ orbitals proposed by LeRouzo and Silvi have been angularly optimized to ensure spherical symmetry of filled 3__d__ and 4__f__ shells. The functions have been tested on the hydrogen atom in the presence of high q

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

Angular dependence of Gaussian-Lobe orbi

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

✍ H. Le Rouzo; B. Silvi 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB

## 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.

Gaussian basis sets for molecular calcul

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

✍ Hay, P. Jeffrey 📂 Article 📅 1977 🏛 American Institute of Physics 🌐 English ⚖ 883 KB

Gaussian basis sets for molecular calcul

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

✍ Hay, P. Jeffrey 📂 Article 📅 1977 🏛 American Institute of Physics 🌐 English ⚖ 883 KB

Augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dn−2, 4s3dn−1, and 3dn configurations of transition−metal atoms. When compared to accurate Hartree–Fock calculations, the (4d) and (5d) expansions in the literature, which have been optimized fo