The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb,
exchange, and core-orthogonality effects of the chemically inert core electron in the …

The two basictheories of modernphysics are the theory of relativity and quantum mechanics.
While the importance of the latter in chemistry was instantly recognized, it was not until the …

While spin-orbit effects have been recognized in interpreting magnetic properties of
molecules con-taining heavy atoms, more elaborate calculations are required to establish …

We reported the enhanced catalytic property of core-shell Ag@ Pt nanoparticles supported
on sepiolite nanofibers for the reduction of nitrophenols in the presence of NaBH 4 …

Publisher Summary This chapter discusses the electronic structure calculations for
molecules containing lanthanide atoms. The electronic structure methods discussed are …

Publisher Summary This chapter provides a summary of the relativistic calculations on
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …

The relativistic effective core potential method is reviewed. The basic assumptions of the
model potential and pseudopotential variants are discussed and the reliability of both …

A system for the inclusion of spin‐orbit coupling along with moderate scale CI in calculations
for molecules containing very heavy elements is demonstrated. In this effective potential …

Abstract Model potential parameters and valence orbitals were generated for the transition
metal atoms Sc through Hg. Only the nd and (n+ 1) s valence electrons were treated …