Abstract
Koopmans' theorem is one of the basic theorems learned in the preliminary courses of theoretical quantum chemistry. Its importance is not only related to ionization processes: it also gives the justification to the concept of "orbital energies". This concept is widely used in all qualitative description of electronic structure of atoms and molecules. In spite of such a widespread interest, the current didactic presentation of Koopmans' theorem in some widely used textbooks does not completely clarify the particular role played in its demonstration by the canonical Hartree-Fock orbitals. This step is essential to correctly define the orbital energies. In this paper we present a criticism of current didactic presentation of Koopmans' theorem and we propose a new didactic approach, which seems to us interesting from a pedagogical point of view. This paper is addressed to teachers and students of university courses in theoretical chemistry.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.