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Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. II. Model systems (1984)

Lochmann, R. ; Weller, Th.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 1061-1067

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The energetic behavior of one-dimensional (HF)n and (H2O)n chains with added or inserted H2O 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.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560250611

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