Showing papers by "Richard F. W. Bader published in 1971"

Molecular Charge Distributions and Chemical Bonding. V. Molecular Excitation, Ionization, and Electron Attachment

Abstract: The detailed changes in the electronic charge distributions upon electronic excitation, ionization, and electron attachment are studied for selected diatomic molecules. The processes considered involve the following systems and states: O2(X 3Σg−, a 1Δg, b 1Σg+), O2+(X 2Πg), O2−(2Πg); BeH and MgH (X 2Σ+, A 2Πr); OH and SH (X 2Πi, A 2Σ+), OH+ and SH+ (X 3Σ−), and OH− and SH− (X 1Σ+). It is shown that metastable excitation in the oxygen molecule produces only a very small change in the electronic charge distribution of the system. This suggests an important role for the spin density in determining the differential behavior of these systems. The A 2Πr ← X 2Σ+ and A 2Σ+ ← X 2Πi excitations for the (BeH; MgH) and (OH; SH) pairs are examined and compared to the “active” electron approximation. The changes in binding of the system associated with these various excitations, ionization, or electron attachments is examined in terms of the partial forces exerted by the various molecular orbitals. In particular, the s...