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Crystal calculation using the PCILO method

✍ Scribed by R. Lochmann

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

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✦ Synopsis

Abstract

The PCILO method is used for the study of molecular systems with translational symmetry in a two‐dimensional lattice. The calculation for the whole crystal is reduced to the calculation of unit cell pairs. By using the translational symmetry and the first‐neighbour approximation, one shows that only four unit cell pairs have to be considered. The procedure described yields the ground‐state energy and the charge distribution of the unit cell.

πŸ“œ SIMILAR VOLUMES

Calculation of intermolecular interactio
Calculation of intermolecular interactions within the PCILO framework using fixed wave-functions
✍ R. Lochmann πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 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 London–van der Waals type, hydrogen bonding type, and charge transfer type interactions, resp

Calculation of intermolecular interactio
Calculation of intermolecular interactions within the PCILO framework
✍ R. Lochmann; T. Weller πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 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 Β· mole^βˆ’1^ for the nonane dimer, 4