Vladlen V. Melnikov

TL;DR: The importance of bond dipole moments in producing the binding of positrons to molecules is discussed, as well as the role that the electronegativity of the constituent atoms plays in determining the magnitude of the PA for a given system.

TL;DR: In this paper, the potential energy and dipole moment surfaces for the electronic ground state of HSOH, calculated by the Coupled Cluster Theory with single and double substitutions and a perturbative treatment of connected triple excitations, were presented.

TL;DR: HO(2) affords an example of the so-called double Renner effect because in highly excited bending states, there is tunneling between two equivalent minima (with geometries where the H nucleus is bound to one, or the other, of the two O nuclei), and the two linear geometry become accessible to the molecule.

TL;DR: The authors report here the implementation of a newly developed, highly efficient matrix diagonalization routine in the DR program that can extend the DR calculations of rovibronic energies for A 2Pi MgNC/MgCN by considering a much larger set of roVibronic states, in particular, states at higher J values, than the authors were able to access previously.

TL;DR: The theoretical torsional splittings of HSOH are analyzed in terms of an existing semiempirical model for the rotation-torsion motion, and the analysis explains the irregular variation of the torsia with K(a) that has been observed experimentally.