The spectrum of nitrous oxide dimer was investigated by constructing new potential energy
surfaces using coupled-cluster theory and solving the rovibrational Schrödinger equation …

We present an extensive study of the five-dimensional potential energy and induced dipole
surfaces of the CH4–N2 complex assuming rigid-rotor approximation. Within the …

A computational study on the intermolecular potential energy of 44 different orientations of
F2 dimers is presented. Basis set superposition error (BSSE) corrected potential energy …

The intermolecular potential energy surface (PES) of the Cl2 dimer is calculated at the
MP2/aTZ+ b level of ab initio theory. A quantitative measure is proposed for comparison of …

In this work, for the first time, an analytical four-dimensional representation for the
intermolecular potential of the N2− CO dimer is constructed from ab initio calculations. The …

An ab initio interaction potential available in literature is scaled via an empirical procedure
and used in an extensive computer simulation study to investigate the thermodynamic …

Based on definition of angular central moments, a quantitative measure is proposed for
comparative assessment of the anisotropy of different intermolecular potential energy …

The results presented in this paper are the ab initio intermolecular potentials and the second
virial coefficient, B2 (T) of the dimer Cl2-Cl2. These ab initio potentials were proposed by the …

The ab initio intermolecular pair potentials of dimers F 2-F 2 and H 2-F 2 were calculated
from all constructed orientations, using the level of theory CCSD (T) and basis sets aug-cc …

In this work, the possibility of obtaining an accurate site-site potential model suitable for use
in molecular dynamics (MD) simulations of fluorine from ab initio calculations has been …