Wydział Chemii

Michael H. Palmer

Małgorzata Biczysko

Kirk A. Peterson

Christopher S. Stapleton

Simon P. Wells

2017

Journal of Physical Chemistry A

121

7917-7924

10.1021/acs.jpca.7b08399

Naukowa

Angielski

Artykuł

A combined study of the vibrational spectroscopyof iodopentafluorobenzene by new Raman and Fourier trans-form infrared (FTIR) spectroscopies, over the spectral range 300 to 3200 cm⁻¹ (Raman) and 50 to 3400 cm⁻¹ (FTIR), with astate-of-the-art theoretical investigation is reported. This hasenabled reliable identification of numerous fundamental, over-tone, and combination band transitions in unprecedented detail.The theoretical analysis, beyond the double-harmonic approx-imation, is based on generalized second-order vibrationalperturbation theory (GVPT2) with a hybrid coupled cluster/density functional theory (CC/DFT) approach. Anharmonic contributions to structural parameters, rotational constants,vibrational frequencies, and spectral intensities are incorporated. The procedures, of general applicability, enable rigorouscomparison of theoretical methods with experimental results in vibrational spectroscopy.

http://dx.doi.org/10.1021/acs.jpca.7b08399

https://www.acs.org/content/acs/en.html