Molecular-Orbital Calculation on the Neutral Mixed-Valent Platinum Complex [Pt^IICl₂(en)][Pt^IVCl₄(en)]

Abstract

The character of the photo-induced metastable state is investigated via molecular-orbital calculation. The anisotropic g-factor and the hyperfine coupling constants are simulated based on the extended-Hückel calculation. The most plausible environment around the metastable Pt^III is found to be a spin-soliton like state, whose spin-orbital mainly comprises one platinum and one chlorine atoms. The vibration mode of the elemental unit of the complex is calculated for both high- and low-temperature structures employing a density-functional method.

Key Words:

• mixed-valent complex
• platinum complex
• non-linear excitation
• extended Hückel calculation
• density-functional method