𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Perturbation treatment of multiple site reactivity: Molecule–molecule interactions

✍ Scribed by Shih-Yung Chang; Harel Weinstein; David Chou

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
563 KB
Volume
42
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

A multrple perturbation method for the treatment of molecular reactivity IS gencrahzed to describe the simultaneous interaction of a molecule contaming several reactive sates with a second molecule and a pomt charge. The modificatron of the reactivity properties of the main molecule by electrostatrc mteraction, polarization, dispersion and correlatron correctlons due to the presence of the second molecule, is identified from the effect of these corrections on the Interaction energy with the point charge The decomposrtron of interaction energies inherent to the perturbation expansron facthtates this analysis. The method is applied to a simple molecule contaming two reactrve sites (formyl fluonde -HCOF), rnteractrng with HF at hydrogen-bond distances. The results are m very good agreement with super-molecule LCAO SCF calcuIatrons with gaussian basis functrons and mdrcate that the redist:rbutron of the electron density caused by the interactron of the two molecules is adequately represented by the perturbatron method.

📜 SIMILAR VOLUMES

Perturbation treatment of multiple site
Perturbation treatment of multiple site reactivity. II. Additivity in trimolecular interactions
✍ Shih Y. Chang; Harel Weinstein 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 477 KB

## Abstract A multiple perturbation method for the study of molecular reactivity following multiple site interactions has been extended to trimolecular systems. The theory is reformulated by the many‐body diagrammatic method. While adding no new physical content to the previous theory, the present

Theoretical treatment of multiple site r
Theoretical treatment of multiple site reactivity in large molecules
✍ Rodney J. Bartlett; Harel Weinstein 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 731 KB

The method of electrostatic potentials is generalized via a double perturbation theory to describe the simultaneous attack of a large molecule by two or more charged species. The interaction term is found to reprduce accurately the full "super-molecule" calculation. The scheme is illustrated by trea