This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …

High-resolution vibrational spectra of C–H, O–H, and N–H stretches depend on both
molecular conformation and environment as well as provide a window into the frequencies …

Ab initio computer simulations of anharmonic vibrational spectra provide nuanced insight
into the vibrational behavior of molecules and complexes. The computational bottleneck in …

In this perspective, we review the challenges of calculating spectra of high-frequency XH
vibrations (where X= C, N, or O) of molecules and small clusters. These modes are often …

A novel allylic 1, 6 hydrogen-atom-transfer mechanism is established through infrared
activation of the 2-butenal oxide Criegee intermediate, resulting in very rapid unimolecular …

Evidence and understanding of sulfur-centered hydrogen bonding, especially where the
donor is a thiol, lags far behind that for conventional OH interactions. To help address this …

The conformational preferences of pentyl-through decylbenzene are studied under jet-
cooled conditions in the gas phase. Laser-induced fluorescence excitation spectra …

Vibrational spectra of the methyl groups in mono-methylamine (MMA), dimethylamine
(DMA), and trimethylamine (TMA) monomers and their clusters were measured in three …

The spectral features of H3O+ between 3000 and 3800 cm− 1 are known to be dominated
by coupling between the fundamentals of stretching modes and the overtones of bending …

High-resolution infrared absorption spectra of cyclohexane have been recorded from 1100
to 4000 cm–1 at room temperature and 241 K. Cyclohexane is an oblate symmetric top with …