Acetylene, 12C2H2: new CRDS data and global vibration-rotation analysis up to 8600 cm-1

Authors: Robert, S.1; Herman, M.1; Fayt, A.2; Campargue, A.3; Kassi, S.3; Liu, A.3; Wang, L.3; Di Lonardo, G.4; Fusina, L.4

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2581-2605(25)

Publisher: Taylor and Francis Ltd

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Abstract:

The absorption spectrum of 12C2H2 has been recorded using cavity ringdown spectroscopy and analyzed in the ranges 6000 - 6356 cm-1 and 6667-7015 cm-1. Fourteen new bands have been identified and additional J-lines were assigned in 10 already known bands. These new data, together with the published vibration-rotation absorption lines of 12C2H2 accessing vibrational states up to 8600 cm-1 have been gathered in a database. The resulting set includes 12137 transitions involving 186 different k = l4 + l5 sub-states, with li the angular momentum quantum number associated to the i degenerate bending vibration. These lines have been fitted simultaneously to spectroscopic parameters through J-dependent Hamiltonian matrices exploiting the vibrational polyad or cluster block-diagonalization, in terms of the pseudo-quantum numbers Nr = 5v1 + 3v2 + 5v3+v4+v5 and Ns = v1 + v2 + v3, also accounting for k and e/f parities and u/g symmetry. Modes 1 and 2 correspond to the symmetric CH and CC stretchings, mode 3 to the antisymmetric CH stretch, and modes 4 and 5 to the trans- and cis-degenerate bendings, respectively. The fit was successfully achieved, with a dimensionless standard deviation of 0.92, leading to the determination of 266 effective vibration-rotation parameters.

Document Type: Research article

DOI: 10.1080/00268970802620709

Affiliations: 1: Service de Chimie quantique et Photophysique CP160/09, Faculte des Sciences, Universite Libre de Bruxelles (ULB), Av. Roosevelt, Bruxelles, Belgium 2: Laboratoire de Spectroscopie Moleculaire, Universite Catholique de Louvain, Chemin du Cyclotron, Louvain-La-Neuve, Belgium 3: Laboratoire de Spectrometrie Physique, Universite Joseph Fourier de Grenoble Laboratoire de Spectrometrie Physique (associated with CNRS, UMR 5588), Universite Joseph Fourier de Grenoble, France 4: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento, Bologna, Italy

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