Wydział Chemii

Cristina Puzzarini

Małgorzata Biczysko

Kirk A. Peterson

Joseph S. Francisco

Roberto Linguerri

2017

Journal of Chemical Physics

147

024302/1-024302/10

10.1063/1.4990437

Naukowa

Angielski

Artykuł

A set of accurate spectroscopic parameters for the detection of the atmospherically important HOC(O)O radical has been obtained by means of state-of-the-art ab initio computations. These include advanced coupled cluster treatments, involving both standard and explicitly correlated approaches, to correctly account for basis set incompleteness and core-valence effects. Geometric parameters for the X̃²A′ and Ã²A′′ states and, for the ground state only, vibrationally corrected rotational constants including quartic and sextic centrifugal distortion terms are reported. The infrared spectrum of the X̃²A′ state has been simulated in the 4000-400 cm⁻¹ wavenumber interval with an approach based on second order vibrational perturbation theory that allows accounting for anharmonic effects in both energies and intensities. Finally, the vibronic spectrum for the Ã ← X̃ transition has been calculated at three different temperatures in the 9000-3000 cm⁻¹ energy range with a time-independent technique based on the Franck-Condon approximation.

Coupled-cluster methods, Correlation-consistent basis sets, Perturbation theory, Rotational spectra, Franck Condon factors, Chemical elements, Infrared spectroscopy, Centrifugal distortion, Vibronic transitions, Chemical compounds

http://dx.doi.org/10.1063/1.4990437

https://www.aip.org/