A pedagogical overview of intramolecular vibrational redistribution (IVR) phenomena in
vibrationally excited molecules is presented. In the interest of focus and simplicity, the topics …

Ten stationary points on the water dimer potential energy surface have been characterized
with the coupled-cluster technique which includes all single and double excitations as well …

We present the computational methodology, which for the first time allows rigorous twelve-
dimensional (12D) quantum calculations of the coupled intramolecular and intermolecular …

The interaction between two HF molecules as a function of all six internal coordinates is
reported as calculated for 3284 selected points in configuration space at counterpoise …

The diffusion Monte Carlo (DMC) method is used to calculate rovibrational bound states of
the water dimer and trimer. The rigid body form of DMC is employed, together with correlated …

Weakly bound atomic and molecular clusters can be viewed as finite-size “pieces” of the
condensed phases of matter. From both the experimental and theoretical points of view, the …

▪ Abstract The vibrational predissociation dynamics of weakly bound complexes is well
known to be highly nonstatistical. In particular, the associated photofragment final state …

The aim of this chapter is to survey recent quantum chemical calculations that attempt to
track and to monitor the gradual differences between isolated hydrogen bonds, hydrogen …

We present the computational methodology that allows rigorous and efficient nine-
dimensional (9D) quantum calculations of the intermolecular vibrational states of …

If we want to understand the properties of condensed molecular matter in detail, we have to
study the interactions between molecules, which are often summarized under the name 'van …