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 …

Weak transitions in the (2, 0) overtone band of the hydrogen deuteride molecule at λ= 1.38 μ
m were measured in saturated absorption using the technique of noise-immune cavity …

Structural information is extracted from the all-particle (non-Born–Oppenheimer) wave
function by calculating radial and angular densities derived from n-particle densities. As a …

Beyond the metrology and computational challenges associated with molecular hydrogen,
key data are expected to assess the physics of simple molecular systems, and even the new …

This contribution presents the first atoms in molecules study that goes beyond the Born–
Oppenheimer paradigm employing the newly developed two-component quantum theory of …

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 …

Theoretical nuclear momentum distributions for solid lithium hydride and lithium deuteride
are presented. Electronic-structure calculations were performed within the framework of …

Secondary hydrogen isotope effects on the geometries, electronic wave functions and
binding energies of cation− π complexes (cation= Li+, Na+, K+ and π= acetylene, ethylene …

We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both
electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of …

Based on the exact solutions for a non‐Born–Oppenheimer (nBO) Hooke‐Coulomb model
for a four‐particle system (J. Chem. Phys. 2005, 123, 024102), we present here nBO nuclear …