In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …

Geminal diols are known to be important intermediates in atmospheric ozonolysis and the
aerosol cycle. Recently, the simplest member of this class, methanediol, was interrogated in …

The planarity of the second stable conformer of 1, 3‐butadiene, the archetypal diene for the
Diels–Alder reaction in which a planar conjugated diene and a dienophile combine to form a …

Empirical, highly accurate non-relativistic electronic total atomization energies (eTAEs) are
established by combining experimental or computationally converged treatments of the …

Variational approaches for the calculation of vibrational wave functions and energies are a
natural route to obtain highly accurate results with controllable errors. Here, we demonstrate …

A derivation of fourth-order vibrational perturbation theory (VPT4) based on the Watson
Hamiltonian in dimensionless rectilinear normal coordinates is presented. Terms that are …

An experimental benchmark data base on rotational constants, vibrational properties and
energy differences for weakly and more strongly hydrogen-bonded complexes and their …

The equilibrium structure of hydrogen peroxide is completely determined for the first time.
Recent isotopically substituted data is combined with the results of rovibrational variational …