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Invariant atomic orbitals by radial moment analysis of accurate molecular orbitals

โœ Scribed by Louis Chopin Cusachs; Haven Scott Aldrich

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
407 KB
Volume
6
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES

A radial probability density function fo
A radial probability density function for analysis of canonical molecular orbitals
โœ Knight, Eugene T. ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 482 KB

A one-dimensional probability density function, analogous to the atomic radial density for the hydrogen atom, r 2 R nl (r), is defined for an arbitrary three-dimensional density. It is obtained numerically by taking the derivative of a cumulative probability distribution with respect to the cubic ro

Self-consistent-field calculations of mo
Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals
โœ Shinji Kiribayashi; Takao Kobayashi; Masayoshi Nakano; Kizashi Yamaguchi ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 153 KB ๐Ÿ‘ 1 views

We have developed a program for analytically calculating ## ลฝ . magnetizabilities for close-shell systems at the self-consistent-field SCF level using ลฝ . gauge-invariant atomic orbitals GIAOs . The GIAOs integral formulas are derived from our extended ObaraแŽSaika recurrence formulas. The GIAOแŽSC

Theory of lone pairs. II. A moment analy
Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides
โœ R. Daudel; M. E. Stephens; I. G. Csizmadia; C. Kozmutza; E. Kapuy; J. D. Goddard ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 871 KB

## Abstract __Ab initio__ doubleโ€zeta quality molecular orbital calculations have been carried out on an extensive series of tenโ€electron hydrides. The Edmistonโ€“Ruedenberg energyโ€localized molecular orbitals were calculated and the total molecular and localized orbital densities analyzed in terms o