Structural, Electronic, and Magnetic Properties of Mixed V13—xRhx (x = 0 to 13) Clusters

On the electronic structure of Li2 (X 13

On the electronic structure of Li2 (X 13.0.CO;2-Y/asset/equation/tex2gif-ueqn-1.gif?v=1&t=h5o1nsf7&s=337c99ff4fd8c207ad98f19ec945f410901bd4db" class="inlineGraphic">) and its changes with internuclear distance

✍ Fabio E. Penotti 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 403 KB

A compact, yet accurate, and strictly virial-compliant ab initio electronic wavefunction for ground-state Li 2 is exploited for a study of the molecule's electronic structure and electron density. Symmetry-breaking problems that emerge at the single-configuration level are solved in a multiconfigura