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Calculation of molecular crystals within the PCILOCC framework

✍ Scribed by R. Lochmann

Book ID
104579141
Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
371 KB
Volume
12
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Stabilization energies and equilibrium distances of one‐dimensional (HF)~n~ and (H~2~O)~n~ chains have been calculated by means of the PCILO method for finite chain length and by the PCILOCC method for infinite chain length. Both types of calculation are compared with corresponding CNDO/2‐MO and CNDO/2‐CO calculations. Further we have performed an analysis of the individual contributions of the stabilization energies per monomer of the PCILO and PCILOCC calculations.

The results show that the PCILOCC method is well suited for the calculation of molecular associations with translational symmetry.

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