Numerical Hartree–Fock–Slater calculations on diatomic molecules

Numerical treatment of diatomic molecules

The interest in theoretical and experimental investigations of diatomic molecules is recently increasing due to the attempts to achieve Bose-Einstein condensates of a larger variety of atoms, since the stability of the condensates depends critically on the scattering behaviour, especially the scattering length, of the atoms that should form the condensate. A second motivation for more detailed ...

Luminescence of Diatomic Molecules

Photoionization has been used to produce ions of N2 , 0 2 . and CO in definite excited states. Deactivating collisions of these ions with molecular gases were described in paper I, where the cross sections of ions with thermal velocity are given for various electronic and vibrational states. By application of an electric field the charged particles are accelerated yielding information on the in...

Spectra of diatomic molecules

Clearly N is perpendicular to R, so the projection of J onto R is the same as the projection LR with eigenvalue ¤1 h of L. (We now reserve z for a direction ̄xed in space, and use the subscript R for a component along R). Because total angular moment of an isolated molecule is constant, eigenfunctions of H when L is non-zero will have the quantum numbers J , MJ , ¤, s (to describe the electronic...

Structure of diatomic molecules

Molecules are of course atoms that are held together by shared valence electrons. That is, most of each atom is pretty much as it would be if the atom were isolated, but one or a few electrons are located in regions (for example, between two atomic cores) where they lead to an overall attractive e®ect. To see roughly how this works, you might consider the case of two protons and two electrons a...

Rotational Spectroscopy of Diatomic Molecules