Ab initio CI calculations on the ionized states of [Co2(η5-C5H5)2(CO)2] and [Co2(η5-C5H5)2(NO)2]

✍ Scribed by Geoffrey E. Quelch; Ian H. Hillier

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 394 KB
• Volume: 144
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)87108-2

✦ Synopsis

The ionized states of [CO~(~~-C~H,)~(CO)~] and [Co,($-C,H,),(NO),] are investigated by a CI method which allows for electron reorganization, positive hole localization, and includes part of the correlation energy. Qualitative bonding schemes and the photoelectron spectra are discussed in terms of these results.