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The spatial distribution of localized molecular orbital densities

โœ Scribed by Michael E. Stephens; Ede Kapuy; Cornelia Kozmutza

Publisher
Springer
Year
1977
Tongue
English
Weight
455 KB
Volume
45
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

Limits on the localized interpretation o
Limits on the localized interpretation of molecular orbital wavefunctions
โœ R. Daudel; M.E. Stephens; E. Kapuy; C. Kozmutza ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 540 KB

A new measure of orbital localiwbility is proposed. The actual improvement in classical electrostatic interpretations of elcctronie energy contributions on localization of CHg, NH3, H20, NF and NC LCAO wavefunctions is computed to be small. Substantial vttlence LMO spztiat overlappiq remains. A Borg

Calculation of localized molecular orbit
Calculation of localized molecular orbitals
โœ Joseph M. Leonard; William L. Luken ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 513 KB
Localized molecular orbital energies wit
Localized molecular orbital energies within the CNDO/BW formulation
โœ T. J. Tseng; M. A. Whitehead ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 274 KB

## Abstract Localized molecular orbital (LMO) energies obtained from the canonical molecular orbital (CMO) energies and unitary transformation or from the matrix of the Fock operator and the LMOs are described. The results for water and ethylene are given, and compared with earlier work of Wilhite