Ab initiovibrational spectrum of the H-bonded trimers (HCN)2HF and HCN(HF)2
- 10 February 1990
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 69 (2) , 305-318
- https://doi.org/10.1080/00268979000100201
Abstract
Ab initio SCF calculations of harmonic vibrational frequencies and I.R. and Raman intensities of the normal modes are reported for the H-bonded trimers: HCN … (HF)2, (HF)2 … HCN, HF … HCN … HF, HCN … HF … HCN, HCN … HCN … HF and HF … HCN … HCN. Calculations with basis set of different levels, STO/4-31 G and D95, are presented. Rotational constants and one-electron properties are given and the assignments of the I.R. spectra discussed.Keywords
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