The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …

Theoretical chemistry could be seen as a bridge from the real physics of the physicists to the
real chemistry of the experimental chemists. We hence expect that any measurable property …

Since the early work of Hylleraas on the helium atom, 1 it has been common knowledge that,
to accurately account for the interaction between the electrons in an atom or a molecule …

The He + |${\rm H}_2^+$|H2+ → HeH+ + H reaction: Ab initio studies of the potential energy
surface, benchmark time-independent quantum dynamics in an extended energy range and …

The six longest tune-out wavelengths for the He (1 s 2 s 3 S 1 e) metastable state are
determined by explicit calculation. The tune-out wavelength at 413.02 nm is expected to be …

The hydrohelium cation, HeH+, serves as an important benchmark for ab initio calculations
that take into account non-adiabatic, relativistic, and quantum electrodynamic effects. Such …

We demonstrate high accuracy calculations for the HeH+ molecule using analytic formulas
for two-center two-electron integrals with exponential functions. The Born-Oppenheimer …

Using the quantum chemistry package MOLPRO and an adapted basis set, we have
calculated the adiabatic potential energy curves of the first 20 1 Σ+, 19 3 Σ+, 12 1 Π, 9 3 Π, 4 …

Dissociation energy (D 0) of rovibrational levels of 4 HeH+ has been predicted theoretically
to the accuracy of the order of 0.01 cm− 1. The calculations take into account adiabatic and …

The cross section for charge transfer in proton–helium collisions has been computed in the
energy range from 10 eV/u up to 10 MeV/u. Four different methods (full quantal time …