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PCILO calculations on hydrogen bonded complexes. Dimers involving second row atoms (1977)

Weller, Th.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 12 (1977), S. 805-811

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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 PCILO method was used to study systems with the following types of intermolecular hydrogen bonds, involving 2nd row atoms: N…H—S, S…H—S, N…H—Cl, Cl…H—F, Cl…H—Cl, P…H—N, P…H—P, P…H—F, S…H—F.In all the cases calculated, the PCILO method yields an accurate qualitative description of the stabilization energies and to some extent quantitatively good agreement with reliable ab initio and experimental results. The corresponding equilibrium distances are in almost all cases smaller (up to 0.6 Å) than the ab initio values of the same compounds.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560120504

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