V. Špirko

TL;DR: In this article, the potential energy function of the ground electronic state of HeH + 2 is calculated at the multireference configuration interaction level of ab initio theory, using a molecular orbital basis optimized in an appropriate multiconfiguration SCF procedure.

TL;DR: In this article, the full nine-dimensional vibrational problem of the H+5 complex is investigated using a model Hamiltonian which is based on the approximation that apart from the energy barrier for the internal propeller-like rotation motion all the other barriers on the potential energy hypersurface of the complex are assumed to be infinitely high.

TL;DR: In this paper, a full-dimensional electric dipole moment function of NH3 is determined by fitting to experimental data (Stark splittings, absorption intensities) and to ab initio calculated dipole moments values using the nonrigid inverter Hamiltonian approximation.

TL;DR: In this article, the ground electronic state potential energy surface of the methyl cation CH 3 + over a wide range of its vibrational coordinates was determined using full valence complete active space (CASSCF) and extensive multireference configuration interaction calculations.

TL;DR: In this article, a complete vibration Hamiltonian for the hydrogen-bonded ionic system OH − ·H 2 O is developed following the general idea of the Hougen-Bunker-Johns approach.