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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