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 …
Pre-Born–Oppenheimer molecular structure theory
E Mátyus - Molecular Physics, 2019 - Taylor & Francis
ABSTRACT In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a
quantum system as a whole, including the electrons and the atomic nuclei on the same …
quantum system as a whole, including the electrons and the atomic nuclei on the same …
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 …
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
M Goli, S Shahbazian - Theoretical Chemistry Accounts, 2012 - Springer
The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM)
are addressed in this contribution. In this regard, the theory is presented in an axiomatic …
are addressed in this contribution. In this regard, the theory is presented in an axiomatic …
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) …
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 …
Structure, energetics, and spectroscopy of the chromophores of HHe+ n, H 2 He+ n, and He+ n clusters and their deuterated isotopologues
D Kędziera, G Rauhut, AG Császár - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
The linear molecular ions H2He+, HHe+ 2, and He+ 3 are the central units (chromophores)
of certain He-solvated complexes of the H2He+ n, HHe+ n, and He+ n families, respectively …
of certain He-solvated complexes of the H2He+ n, HHe+ n, and He+ n families, respectively …
High-precision nonadiabatic calculations of dynamic polarizabilities and hyperpolarizabilities for low-lying vibrational-rotational states of hydrogen molecular ions
LY Tang, ZC Yan, TY Shi, JF Babb - Physical Review A, 2014 - APS
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of
the H 2+, D 2+, and HD+ molecular ions in the ground and first excited states are calculated …
the H 2+, D 2+, and HD+ molecular ions in the ground and first excited states are calculated …
[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 …
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 …