Theoretical study of the electronic states and transition dipole moments of the LiK+ molecule

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

Philippe Durand, Jean‐Claude Barthelat · Theoretical Chemistry Accounts · 1975 · 892 citations

Molecular Solid, Atomic Pseudopotentials, Engineering +12

Treatment of intershell correlation effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms

W. Müller, J. Flesch, Wilfried Meyer · The Journal of Chemical Physics · 1984 · 663 citations

Engineering, Spin Densities, Ab Initio Techniques +19

Ground-state properties of alkali dimers and their cations (including the elements Li, Na, and K) from <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations with effective core polarization potentials

W. Müller, Wilfried Meyer · The Journal of Chemical Physics · 1984 · 316 citations

Engineering, Theoretical Inorganic Chemistry, Ground-state Properties +20

Nonperturbative method for core–valence correlation in pseudopotential calculations: Application to the Rb2 and Cs2 molecules

M. Foucrault, Ph. Millié, J. P. Daudey · The Journal of Chemical Physics · 1992 · 277 citations · Full text

Excited State Property, Engineering, Physics +15

Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed alkali dimer ions

László von Szentpály, Patricio Fuentealba, Hermann Stoll · Chemical Physics Letters · 1982 · 276 citations

Solid-state Ionic, Inorganic Chemistry, Engineering +12