A range of basis sets differing in the location of basis functions has been explored from the
point of view of the effectiveness of calculating the electrostatic, induction, dispersion, and …

The water dimer has been the most often used hydrogenbond system for comparing theory
with experiment see Ref. 1 for a recent review of ab initio calculations on the water dimer. In …

Alternatives to using a full-dimensional interaction-potential energy surface and performing
a complete dynamics on that surface have been examined for the Ar–HF van der Waals …

The ν1, ν2 and ν3 modes of H2O trapped in solid argon are re-examined in the temperature
range 6–30K. We confirm that the broad structure with two maxima around 1657.4 and …

The present work is dedicated to the first theoretical study of the rotationally inelastic
collisions of Ne with H2O and its isotopologue D2O in an attempt to analyze the effect on the …

Involving the intramolecular vibrational coordinates in the potential energy surfaces and
bound states calculations for van der Waals complexes is essential for fully predicting the …

The interaction energies of 9-methyladenine··· 1-methylthymine H-bonded and 9-
methyladenine··· 9-methylguanine stacked pairs were evaluated at the MP2 and resolution …

Highly accurate analytical intermolecular potential energy surfaces (PESs) of the complexes
composed of the water molecule and the rare gas (Rg) atom are presented for Rg= He⁠, Ne …

We construct potential-energy surfaces for the water–neon and water–argon complexes
from scaled perturbation theory, and calibrate them using accurate supermolecule data. Our …

The study of weakly bound complexes and clusters promises to provide a bridge between
the properties of isolated molecules and those of dense phases. We describe briefly the …