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Acidic and basic molecular hardness in LCAO approximation

✍ Scribed by Robert Balawender; Ludwik Komorowski; Szczepan Roszak

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
136 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

Hardness of a molecule has been formulated as an average of a set of terms representing various types of reactivity. Hardness parameters for molecules and bonded atoms have Ž . been calculated by the ab initio Hartree᎐Fock self-consistent field HF SCF method. An analysis has been presented of the correlation between the relative magnitude of contributions to the total hardness and experimentally observed acidic or basic reactivity of molecules.

πŸ“œ SIMILAR VOLUMES

Quasi-relativistic approximation in the
Quasi-relativistic approximation in the SCF-MO-LCAO method
✍ I. B. Bersuker; S. S. Budnikov; B. A. Leizerov πŸ“‚ Article πŸ“… 1972 πŸ› John Wiley and Sons 🌐 English βš– 414 KB

## Abstract A quasi‐relativistic approach to the MO‐LCAO method is formulated taking into account the relativistic effects with an accuracy up to (__v/c__)^2^ terms, the relativistic part of the electronic interaction in the Hamiltonian being neglected. In the framework of this approximation a set