Valence ionization in small nickel clusters: symmetry-broken wavefunction for Ni+2 and Ni+4

✍ Scribed by Marshall D. Newton

• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 458 KB
• Volume: 90
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)83242-9

✦ Synopsis

The 4s and 3d ionization manifolds for Ni2 and Nia @ah) clusters are compared, usmg symmetry-broken SCF wavefunctions. The 4s ion states reman delo&tzed whereas each 3d eon hole is esscnt~ally loulued on a stnglc atom, thus causmg appreciable 4s polarization Slgticant overhp of 4s and 4d levels IS predicted for clusters with as few ss iour NI 1. ~n~oduction 'olumc 90. number-l CHEMICAL PHYSICS LIXTERS