One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

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 …

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 …

Measurements of positron-molecule binding energies are made for molecules with large
permanent dipole moments (<? format?>><? format?> 2.7 D), by studying vibrational …

We review a recent development in a rigorous non‐Born–Oppenheimer method, ie, nuclear
orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic …

B. The Dipole Approximation C. Transformation to Center-of-Mass Coordinates III.
Permutational Symmetry A. Projection onto the Irreducible Representations of the nth-Order …

We present very accurate calculations of the ground-state potential energy curve (PEC) of
the LiH molecule performed with all-electron explicitly correlated Gaussian functions with …

Studying chemical reactions at very low temperatures is of importance for the understanding
of fundamental physical and chemical processes. At very low energies, collisions are …

Ab initio calculations were performed for LiH using a pseudopotential approach with CPP
corrections and huge basis sets on both atoms. A wide range of 1, 3 Σ+ electronic adiabatic …