A Change in Geometry of Molecules in Excited Electronic States and Intensity Distribution in Line Vibronic Spectra

摘要

Analytic dependences of the R shift of a minimum of the potential of the excited electronic * state Xm along normal coordinates on the structure of molecular orbitals representing this state are obtained and used to determine the type of structure of aromatic compounds containing heteroatoms. It is shown that the variation in angles between molecular bonds in the Xm state results from the change in atomic charges. The intensity distribution in low-temperature line phosphorescence spectra of the dioxin related to R is investigated, and a change in geometric parameters of the molecule in the 3B3g electronic state is determined.