Theory and application of explicitly correlated Gaussians
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 …
functions is one of the most powerful approaches currently used for calculating the …
Born–Oppenheimer and non-Born–Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians
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 …
to accurately account for the interaction between the electrons in an atom or a molecule …
Acetone adsorption to (BeO) 12,(MgO) 12 and (ZnO) 12 nanoparticles and their graphene composites: A density functional theory (DFT) study
Acetone, one of the most common VOCs, could cause serious air pollution and threat the
human health when someone is exposed to certain concentration of acetone. Thereof …
human health when someone is exposed to certain concentration of acetone. Thereof …
Testing quantum electrodynamics in the lowest singlet states of the beryllium atom
High-precision results are reported for the energy levels of the 2 1 S and 2 1 P states of the
beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and …
beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and …
Explicitly correlated wave function for a boron atom
We present results of high-precision calculations for a boron atom's properties using wave
functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well …
functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well …
Five lowest states of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections
We have performed very accurate quantum mechanical calculations of the five lowest S
states of the beryllium atom. In the nonrelativistic part of the calculations we used the …
states of the beryllium atom. In the nonrelativistic part of the calculations we used the …
Rydberg spectrum of the boron atom
Benchmark variational calculations of the lowest ten Rydberg S 2 states of two stable
isotopes of the boron atom (B 10 and B 11) are reported. The nonrelativistic wave functions …
isotopes of the boron atom (B 10 and B 11) are reported. The nonrelativistic wave functions …
Isotope shift in a beryllium atom
We calculate the isotope shift of 2 1 P 0− 2 1 S 0, 3 1 S 0− 2 1 S 0 transitions and of the 2 1 S
0 ionization potential in the four-electron beryllium atom. The achieved precision is high …
0 ionization potential in the four-electron beryllium atom. The achieved precision is high …
Compact wave functions for the beryllium isoelectronic series, Li− to Ne6+: A standard Hylleraas approach
FW King, D Quicker, J Langer - The Journal of chemical physics, 2011 - pubs.aip.org
Variational calculations have been carried out for the ground states of several members of
the beryllium isoelectronic series using a standard Hylleraas approach involving Slater-type …
the beryllium isoelectronic series using a standard Hylleraas approach involving Slater-type …
Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H2
We report the derivation of the orbit-orbit relativistic correction for calculating pure vibrational
states of diatomic molecular systems with σ electrons within the framework that does not …
states of diatomic molecular systems with σ electrons within the framework that does not …