The Vibrational Spectrum of Fluorochloroethyne FCCC1: Ab Initio Calculations 
and High Resolution Infrared Studies

Breidung, Jürgen; Bürger, Hans; Senzlober, M.; Thiel, Walter

doi:10.1002/bbpc.19950990308

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The Vibrational Spectrum of Fluorochloroethyne FCCC1: Ab Initio Calculations and High Resolution Infrared Studies

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Citation

Breidung, J., Bürger, H., Senzlober, M., & Thiel, W. (1995). The Vibrational Spectrum of Fluorochloroethyne FCCC1: Ab Initio Calculations and High Resolution Infrared Studies. Berichte der Bunsen-Gesellschaft, 99(3), 282-288. doi:10.1002/bbpc.19950990308.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0027-D667-2

Abstract

The FCCC1 molecule has been studied by ab initio methods and high resolution IR spectroscopy. Employing a TZ2Pf basis set the quadratic, cubic, and quartic force fields have been determined at the SCF and MP2 levels, and the equilibrium structure has been calculated. The vibrational and rovibrational parameters deduced from the force fields have guided the analysis of high resolution FTIR spectra of FCCC1 in the v₁, v₂, 2v₄ and v₄ v₅ regions. Therefrom, ground, v₄ = 1 and v₅ = 1 rotational parameters have been determined by means of lower state combination differences. The 2v₄ (Σ⁺) and v₄v₅ (Σ⁺ and Δ) levels have been analyzed in detail, and anharmonic perturbations disclosed with the help of the ab initio results. The available experimental data are in excellent agreement with the ab initio predictions.