Jump to main content
Jump to site search

Issue 19, 2004
Previous Article Next Article

Supersonic jet FTIR and quantum chemical investigations of ammonia/acetylene clusters

Author affiliations

Abstract

The vibrational dynamics of ammonia/acetylene clusters was characterized experimentally and theoretically. IR spectra ranging from 3500 to 600 cm−1 were recorded using a ragout-jet FTIR spectrometer. Four dimer absorption bands, centred at 3214, 1961, 1000, and 795 cm−1, are assigned to the bonded CH stretching, CC stretching, NH3 umbrella bending, and bonded CH bending modes, respectively. Resonance between the bonded CH stretching fundamental and a “dark state” is discussed in the context of the observation of a second dimer absorption band. Two additional bands at 3192 and 3167 cm−1 are tentatively assigned to the cyclic 1:2 trimer. The spectroscopic investigations are accompanied by ab initio calculations at the CCSD(T) and MP2 level using large basis sets. Anharmonicity effects are considered for the totally symmetric vibrations and anharmonicity constants for the stretching vibrations of the HCCH moiety in different environments are discussed in detail.

Back to tab navigation

Publication details

The article was received on 11 Jun 2004, accepted on 14 Jul 2004 and first published on 09 Aug 2004


Article type: Paper
DOI: 10.1039/B408919G
Citation: Phys. Chem. Chem. Phys., 2004,6, 4642-4651

  •   Request permissions

    Supersonic jet FTIR and quantum chemical investigations of ammonia/acetylene clusters

    Y. Liu, M. A. Suhm and P. Botschwina, Phys. Chem. Chem. Phys., 2004, 6, 4642
    DOI: 10.1039/B408919G

Search articles by author

Spotlight

Advertisements