Non-Boltzmann vibrational distributions in homonuclear diatomic molecules and ions

Experimental Vibrational Zero-Point Energies: Diatomic Molecules

Vibrational zero-point energies ZPEs , as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for ...

Electron Densities for Homonuclear Diatomic Molecules from the Thomas-Fermi-Dirac Theory

Mass effects in the photodissociation of homonuclear diatomic molecules in helium nanodroplets: inelastic collision and viscous flow energy exchange regimes.

The influence of the mass in the photodissociation dynamics of a homonuclear diatomic molecule (X2), embedded in a superfluid helium nanodroplet (T = 0.37 K) of 300 atoms, has been investigated using a hybrid quantum dynamics method recently proposed by us. Several hypothetical isotopic variants of Cl2 have been examined in order to make possible the analysis of a wide diversity of masses (mX: ...

The chemical bond in external electric fields: energies, geometries, and vibrational Stark shifts of diatomic molecules.

It is shown that the response of molecular properties of diatomics such as the total energy, the bond length, and the vibrational Stark shift to an external homogenous electric field (EF) can be predicted from field-free observable properties such as the equilibrium bond length, the bond dissociation energy, the polarizability and dipole moment functions, and the vibrational frequency. Delley [...

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...