Time-dependent local-density theory of dielectric effects in small molecules

Abstract

A time-dependent local-density theory of the photoemission spectra and polarizabilities of finite systems is extended from atoms to molecules. The theory is implemented in a single-center formulation and is applied to ${\mathrm{N}}_{2}$ and ${\mathrm{C}}_{2}$${\mathrm{H}}_{2}$. The partial photoemission cross sections and asymmetry parameters for the $1{\ensuremath{\pi}}_{g}$ and $3{\ensuremath{\sigma}}_{g}$ levels are presented as well as the optical-frequency polarizabilities; agreement with experiment is generally, but not uniformly, excellent.