This review focuses on the calculation of rovibrational energies of polyatomic molecules
using the code MULTIMODE. This code, which uses normal coordinates and a hierarchical n …

In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …

The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …

The proton transfer mechanism between aqueous Brønsted acids and bases, forming an
encounter pair, has been studied in real time with ultrafast infrared spectroscopy. The …

The protonated water dimer is a prototypical system for the study of proton transfer in
aqueous solution. We report infrared photodissociation spectra of cooled H+ (H2O) 2 [and …

The significance of the hydration process of the proton originates from the fundamental role
these simple ions play in aqueous chemistry. The protonated water dimer, H5O2, has been …

The infrared absorption spectrum of the protonated water dimer (H 5 O 2+) is simulated in
full dimensionality (15 dimensional) in the spectral range of 0–4000 cm− 1⁠. The …

Proton-transfer reactions in aqueous environments have been the subject of numerous
studies in solution chemistry as they play a central role in many chemical [1–8] and …

Predissociation spectra of the H 5 O 2+∙ RG n (RG= Ar, Ne) cluster ions are reported in
energy regions corresponding to both the OH stretching (3350–3850 cm− 1) and shared …

In this article, the new and exciting techniques of infrared consequence spectroscopy
(sometimes called action spectroscopy) of gaseous ions are reviewed. These techniques …