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Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. II. Model systems
Author(s) -
Lochmann R.,
Weller Th.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250611
Subject(s) - chemistry , impurity , energy (signal processing) , computational chemistry , physics , atomic physics , quantum mechanics , organic chemistry
The energetic behavior of one‐dimensional (HF) n and (H 2 O) n chains with added or inserted H 2 O or HF was studied by means of the PCILOPSI method presented in Part I. The results were compared with the ones by the original PCILO method. The stabilization energies are in good qualitative agreement; energy differences due to impurity effects even quantitatively agree. The results show that the PCILOPSI method is well suited for the study of perturbed periodic molecular systems.