Focusing on a single unit cell, the coupled potential surfaces for the PtII-PtIV, PtIII-PtIII, PtIV-PtII configuration are described as a function of the Cl-PtIV-Cl symmetry stretching coordinate. The vibronic Schrödinger equation is solved to find the nuclear motion over the three coupled surfaces. The resulting eigenvectors and eigenvalues are used to calculate the following: (i) the location of the intervalence band; (ii) the principal features of the well-known strong resonance Raman progression; (iii) the principal features of the luminescence band observed at about half the intervalence band energy. Quite good agreement with experiment is found for a reasonable set of parameters.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry