Energy‐Minimum Principle for Hartree—Fock Calculations of Certain Excited Atomic States

Relativistic Pseudopotential Calculations for Electronic Excited States

Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...

Excited States Calculations for Protonated PAHs

Atomic and molecular intracules for excited states.

Intracules in position space, momentum space and phase space have been calculated for low-lying excited states of the He atom, Be atom, formaldehyde and butadiene. The phase-space intracules (Wigner intracules) provide significantly more information than the position- and momentum-space intracules, particularly for the Be atom. Exchange effects are investigated through the differences between c...

The Inclusion-Exclusion Principle for IF-States

Applying two definitions of the union of IF-events, P. Grzegorzewski gave two generalizations of the inclusion-exclusion principle for IF-events.In this paper we prove an inclusion-exclusion principle for IF-states based on a method which can also be used to prove Grzegorzewski's inclusion-exclusion principle for probabilities on IF-events.Finally, we give some applications of this principle by...

Pediatric Atomic Principle (Case Report)

This article has no abstract.