Electronic Structure of the Simple Diatomic Molecules

Electronic Spectroscopy of Diatomic Molecules

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...

Hyperfine Structure Constants for Diatomic Molecules

The multiconfiguration valence-bond method (VB) is applied to diatomic molecules using the Hartree-Fock (HF) atomic basis set. The hyperfine constant, Fermi contact term, is computed as a function of the interatomic separation for the X2∏ ground state of 17OH and X1∑ ground state of 107AgH+ molecules. This study leads to a number of conclusions about the influence of correlation and polarizatio...

Systematic Relations between Electronic Structure and Band-Spectrum Structure in Diatomic Molecules: I.

of the curve which indicates that in the third order there is a reflection of the BrK-y and K, lines of intensity comparable with that exhibited by the Mo Ka-doublet reflected in the usual manner in the fourth order. Later trials showed that although a slight excess of radiation probably existed at the position where reflection of the BrKa line in the second order would be expected, the curve u...

Finite size scaling for critical parameters of simple diatomic molecules

We use the ® nite size scaling method to study the critical points, points of non-analyticity, of the ground state energy as a function of the coupling parameters in the Hamiltonian. In this approach, the ® nite size corresponds to the number of elements in a complete basis set used to expand the exact eigenfunction of a given molecular Hamiltonian. To illustrate this approach, we give detailed...