کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1408804 | 1501699 | 2016 | 6 صفحه PDF | دانلود رایگان |
• An extensive spectroscopic observation of formic acid hydrate clusters in noble gas matrices.
• Anharmonic DFT calculations of candidate structures.
• The observed clusters are assignable to moderately sized ones (HCOOH)n(H2O)m (n = 1–2, m = 1–4).
Infrared absorption spectra of formic acid hydrate clusters (HCOOH)m(H2O)n have been measured in noble gas matrices (Ar and Kr). The concentration dependence of the spectra and the comparison with a previous experimental study on HCOOH(H2O) and HCOOH(H2O)2 [Geoge et al., Spectrochim. Acta, Part A 60 (2004) 3225] led to the identification of large clusters. Density functional theory calculations at the B3LYP-DCP/6-31+G(2d,2p) level were carried out to determine the anharmonic vibrational properties of the clusters, enabling a consistent assignment of the observed vibrational peaks to specific clusters.
Journal: Journal of Molecular Structure - Volume 1118, 15 August 2016, Pages 161–166