Molecular electronic structures : an introduction

The present book is an introduction to molecular electronic structural theory. It is aimed at students who have reasonable familiarity with differential and integral calculus and are beginning a study of the physical description of chemical systems. We have decided to concentrate on the description of ground state electronic structures, or, in other words, the principles of chemical bonding in molecules. In this important respect the present volume differs from our earlier book "Molecular Orbital Theory" (Benjamin, 1964), which included a strong emphasis on the description of electronic excited states. In our treatment of molecular wave functions we make use of "symmetry operators", the latter being operators that leave the Hamiltonian unchanged. By using such symmetry operators, it is possible to characterize the electronic structures of molecules. In our opinion, this approach provides good preparation for later studies that may be undertaken in which formal group theory is employed. The heart of the book is Chapter 4, where we discuss in some detail the bonding in several selected molecules. Examples from both organic and inorganic chemistry are included in an attempt to make the coverage as general as possible. Our objective here is to provide an introduction to molecular bonding that will serve as a foundation for more advanced study of electronic structures. Suggested reading and problems are included in each chapter. Some of the problems are challenging, but working them will give the student a much better feeling for the principles involved. The suggested reading is of two types, books (and reviews) and original papers. And we urge students to examine at least some of the older papers in the field, as muck can be learned from them

The E ® E Jahn-Teller Coupling: Models and Manifestations

Calculations of the vibronic levels in a Jahn-Teller coupling can be performed using either i:r crude adiabatic or an adiabatic basis set of electronic states. The experimental manifestations show up in the rotational and vibrational band structures and/or in the molecular shapes, and some examples are given

Synthesis and Reactivity of a Transient, Terminal Nitrido Complex of Rhodium

Irradiation of rhodium(II) azido complex [Rh(N3){N(CHCHPtBu2)2}] allowed for the spectroscopic characterization of the first reported rhodium complex with a terminal nitrido ligand. DFT computations reveal that the unpaired electron of rhodium(IV) nitride complex [Rh(N){N(CHCHPtBu2)2}] is located in an antibonding Rh-N π* bond involving the nitrido moiety, thus resulting in predominant N-radical character, in turn providing a rationale for its transient nature and observed nitride coupling to dinitrogen