Propyne-water complexes hosted in helium droplets - CEA - Commissariat à l’énergie atomique et aux énergies alternatives Access content directly
Journal Articles Low Temperature Physics Year : 2019

Propyne-water complexes hosted in helium droplets

Abstract

A HElium Nanodroplet Isolation (HENDI) experiment was performed to explore the absorption spectrum of the propyne-water complex (CH3CCH⋯H2O). Two spectral regions were investigated, near the CH stretch v1 of the propyne moiety and near the asymmetric stretch v3 of the water moiety. Ab-initio calculations were performed at the MP2/aug-cc-pVTZ level to estimate the spectroscopic constants of the free complex. This provided the necessary parameters to simulate the absorption spectrum of the complex and thus facilitate the interpretation of the experiment. The observed spectrum is consistent with a structure of the complex where two H-bonds between water and propyne form a five member ring. The later was predicted by Lopes et al. [J. Mol. Struct. 834, 258 (2007)].
Not file

Dates and versions

cea-02160881 , version 1 (20-06-2019)

Identifiers

Cite

A. Gutiérrez-Quintanilla, M. Briant, E. Mengesha, Marc-André Gaveau, M. Mestdagh, et al.. Propyne-water complexes hosted in helium droplets. Low Temperature Physics, 2019, 45 (6), pp.634-638. ⟨10.1063/1.5103256⟩. ⟨cea-02160881⟩
33 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More