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Calculation of intermolecular interactions within the PCILO framework

โœ Scribed by R. Lochmann; T. Weller

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
291 KB
Volume
10
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

The PCILO method was used to calculate the intermolecular interaction of Londonโ€“van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are:

0.85 kcal ยท mole^โˆ’1^ for the nonane dimer,

4.15 kcal ยท mole^โˆ’1^ for the water dimer, and

3.60 kcal ยท mole^โˆ’1^ for the buteneโ€2โ€cisโ€Li^+^ complex.

The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.

๐Ÿ“œ SIMILAR VOLUMES

Calculation of intermolecular interactio
Calculation of intermolecular interactions within the PCILO framework using fixed wave-functions
โœ R. Lochmann ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 293 KB

## 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 Londonโ€“van der Waals type, hydrogen bonding type, and charge transfer type interactions, resp

Problems of the calculation of intermole
Problems of the calculation of intermolecular interactions on complexes with strong delocalized ฯ€-bonds within the PCILO framework
โœ R. Lochmann ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 400 KB

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

Calculation of periodic molecular system
Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. I. Method
โœ R. Lochmann; Th. Weller ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 263 KB

## Abstract A method within the PCILO framework for the study of periodic molecular systems involving impurities is described regarding a oneโ€dimensional chain. The calculation of the whole system is reduced to the calculation of subsystem pairs only. By use of the firstโ€neighbor approximation only