Ab initio cas SCF/MRSDCI study of the CuCH2 cluster

✍ Scribed by Yuji Mochizuki; Kiyoshi Tanaka; Kimio Ohno; Hiroshi Tatewaki; Shigeyoshi Yamamoto

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 551 KB
• Volume: 152
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)80441-x

✦ Synopsis

Ab initio CAS SCF/MRSDCI calculationswere performed for the naked CuCHz cluster. The ground state is predicted to be the 'B, state having a planar structure. The state arises from Cu('S) and CH2(iB,). The Cu-CH, o bond has a covalent character and the binding energy is 2.23 eV (5 I kcal/mol). The optimized geometry and the vibrational frequency of the CH? part of this cluster are closer to those offree CH,( 'A,) than those of CH,( '8,).