Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
T Ishimoto, M Tachikawa… - International Journal of …, 2009 - Wiley Online Library
We present the methodology and applications of multicomponent molecular orbital
(MC_MO) method, which can take into account of the quantum effect of light particles, such …
(MC_MO) method, which can take into account of the quantum effect of light particles, such …
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 …
Very accurate potential energy curve of the He 2+ ion
WC Tung, M Pavanello, L Adamowicz - The Journal of Chemical …, 2012 - pubs.aip.org
A very accurate ground-state potential energy curve (PEC) of the| ${\rm He} _2^+ $| He 2+
molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers …
molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers …
Lowest Excitation Energy of
Variational calculations employing explicitly correlated Gaussian functions and explicitly
including the nuclear motion [ie, without assuming the Born-Oppenheimer (BO) …
including the nuclear motion [ie, without assuming the Born-Oppenheimer (BO) …
[PDF][PDF] Atomic properties of the two-electron system using variational Monte Carlo technique
S Doma, F El-Gammal - Acta Physica Polonica A, 2012 - bibliotekanauki.pl
Using variational Monte Carlo method we calculated the lowest order relativistic corrections
for the ground state energies of the helium-like atoms, up to Z= 10, and also for some excited …
for the ground state energies of the helium-like atoms, up to Z= 10, and also for some excited …
Accuracy limits on the description of the lowest excitation in the Li atom using explicitly correlated Gaussian basis functions
We have performed very accurate quantum-mechanical calculations for the two lowest S
states of the lithium atom in order to determine the transition energy. In the nonrelativistic …
states of the lithium atom in order to determine the transition energy. In the nonrelativistic …
Accurate potential energy curves for HeH+ isotopologues
WC Tung, M Pavanello, L Adamowicz - The Journal of Chemical …, 2012 - pubs.aip.org
New accurate ground-state potential energy curves (PEC) for the 4 HeH+, 4 HeD+, 3 HeH+,
and 3 HeD+ isotopologues are calculated with 600 explicitly correlated Gaussian (ECG) …
and 3 HeD+ isotopologues are calculated with 600 explicitly correlated Gaussian (ECG) …
Relativistic corrections to the ground-state energy of the positronium molecule
The leading-order relativistic corrections to the ground-state energy of the positronium
molecule (Ps 2) have been computed within the framework of perturbation theory. As the …
molecule (Ps 2) have been computed within the framework of perturbation theory. As the …
Relativistic effects in confined helium-like atoms
The first-order relativistic effects such as relativistic correction to the kinetic energy, spin-orbit
interaction and one-and two-body Darwin terms for the ground and excited states of …
interaction and one-and two-body Darwin terms for the ground and excited states of …
Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections
Explicitly correlated Gaussian functions have been used to perform very accurate variational
calculations for the ground states of Li 7 and Li− 7. The nuclear motion has been explicitly …
calculations for the ground states of Li 7 and Li− 7. The nuclear motion has been explicitly …