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 …

▪ Abstract This review provides a historical context for our understanding of the hydration
shell surrounding halide ions and illustrates how the cluster systems can be used, in …

Infrared IR and Raman spectroscopies are among the most powerful techniques for
characterizing medium size molecules, but proper assignment of spectra is often not …

We present results from theoretical studies of aqueous ionic solvation of alkali halides aimed
at develo** a microscopic description of structure and dynamics at the interface between …

This paper compares harmonic and anharmonic zero-point energies and thermodynamic
functions for a number of molecules of small and medium size. Anharmonic corrections …

A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …

This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …

An extensive study of fundamental frequencies and anharmonic vibrational constants for
polyatomic molecules obtained from Becke three parameter Lee–Yang–Parr (B3LYP) and …

In 1934 Møller and Plesset introduced a perturbation expansion based on a separation of a
Hamiltonian into a mean field approximation and a remainder. 1 Treating the meanfield …

Models going beyond the rigid‐rotor and the harmonic oscillator levels are mandatory for
providing accurate theoretical predictions for several spectroscopic properties. Different …