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An ab initio study on HXC(double bond)O … HY molecular complexes (X, Y = F, Cl)

✍ Scribed by Andrzej Nowek; Jerzy Leszczyński

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
440 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

Post-Hartree-Fock calculations were carried out to predict the stabilities and properties of four HClCO ... HC1, HClCO ... HF, HFCO ... HCl, and HFCO ... HF molecular complexes. Full geometry optimizations and vibrational frequency calculations were performed for all systems using standard 6-311~(d, p) and 6-311~(2d, 2 p ) basis sets at the MP2 level of theory. Single-point calculations of the interaction energies were carried out for all complexes at the MP4(SDTQ) level with the 6-311~(d, p) basis set. All systems were found to be stable and their predicted molecular parameters match well available (very scarce) experimental data.

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