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 …
Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium
The adiabatic, relativistic, and quantum electrodynamics (QED) contributions to the pair
potential of helium were computed, fitted separately, and applied, together with the …
potential of helium were computed, fitted separately, and applied, together with the …
Quantum electrodynamics effects in rovibrational spectra of molecular hydrogen
The dissociation energies from all rovibrational levels of H2 and D2 in the ground electronic
state are calculated with high accuracy by including relativistic and quantum …
state are calculated with high accuracy by including relativistic and quantum …
Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory
We present an accurate theoretical determination of rovibrational energy levels of the
hydrogen molecule and its isotopologues in its electronic ground state. We consider all …
hydrogen molecule and its isotopologues in its electronic ground state. We consider all …
Bounds on fifth forces from precision measurements on molecules
Highly accurate results from frequency measurements on neutral hydrogen molecules H 2,
HD, and D 2 as well as the HD+ ion can be interpreted in terms of constraints on possible …
HD, and D 2 as well as the HD+ ion can be interpreted in terms of constraints on possible …
Fundamental vibration of molecular hydrogen
The fundamental ground tone vibration of H 2, HD, and D 2 is determined to an accuracy
of<? format?> 2× 10-4 cm-1 from Doppler-free laser spectroscopy in the collisionless …
of<? format?> 2× 10-4 cm-1 from Doppler-free laser spectroscopy in the collisionless …
Theoretical determination of the dissociation energy of molecular hydrogen
K Piszczatowski, G Łach, M Przybytek… - Journal of chemical …, 2009 - ACS Publications
The dissociation energy of molecular hydrogen is determined theoretically with a careful
estimation of error bars by including nonadiabatic, relativistic, and quantum electrodynamics …
estimation of error bars by including nonadiabatic, relativistic, and quantum electrodynamics …
Nonadiabatic QED correction to the dissociation energy of the hydrogen molecule
The quantum electrodynamic correction to the energy of the hydrogen molecule has been
evaluated without expansion in the electron-proton mass ratio. The obtained results …
evaluated without expansion in the electron-proton mass ratio. The obtained results …
Relativistic and quantum electrodynamics effects in the helium pair potential
The helium pair potential was computed including relativistic and quantum electrodynamics
contributions as well as improved accuracy adiabatic ones. Accurate asymptotic expansions …
contributions as well as improved accuracy adiabatic ones. Accurate asymptotic expansions …