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Calculation of intermolecular interactions within the PCILO framework using fixed wave-functions

✍ Scribed by R. Lochmann

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
293 KB
Volume
11
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The PCILO method was used to calculate intermolecular interactions using fixed polarities. In this way our calculations are without any iteration cycle.

The investigated supermolecules involve London–van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. Both stabilization energies and equilibrium distances are in good agreement with the calculated values using optimized wavefunctions.

Also the analysis of the individual contributions to the energy reflects well the mechanism of the intermolecular interactions.

📜 SIMILAR VOLUMES

Calculation of intermolecular interactio
Calculation of intermolecular interactions within the PCILO framework
✍ R. Lochmann; T. Weller 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 291 KB

## Abstract The PCILO method was used to calculate the intermolecular interaction of London–van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are: 0.85 kcal · mole^−1^ for the nonane dimer, 4

Problems of the calculation of intermole
Problems of the calculation of intermolecular interactions on complexes with strong delocalized π-bonds within the PCILO framework
✍ R. Lochmann 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 400 KB

## Abstract Strong delocalized π‐bonds must be approximated by localized π‐bonds within the PCILO framework. From this approximation some difficulties result in the calculation of intermolecular interactions. If only one subsystem involves delocalized π‐bonds the difficulties seem to be not very im