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The correspondence between the molecular orbital and differential ionization energies methods

โœ Scribed by Ricardo Ferreira; John K. Bates

Publisher
Springer
Year
1970
Tongue
English
Weight
428 KB
Volume
16
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

On the justifiability of neglect of diff
On the justifiability of neglect of differential overlap molecular orbital methods
โœ K.R. Roby ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 618 KB

A theorem found recentIy is used to justify dirktly the NDDO approximate MoIecuhr hrbitai method. A simifar ,' justikation of CNDO-type methods cannot be obtained. The theorem also suggests how previous treatments based '\_ .' on a power series expansion may be generaiiscd so that divergence difficu

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