Ab initio cas SCF/MRSDCI study of the CuCH2 cluster
1988; Elsevier BV; Volume: 152; Issue: 6 Linguagem: Inglês
10.1016/0009-2614(88)80441-x
ISSN1873-4448
AutoresYuji Mochizuki, Kiyoshi Tanaka, Kimio Ohno, Hiroshi Tatewaki, Shigeyoshi Yamamoto,
Tópico(s)Atomic and Molecular Physics
ResumoAb initio CAS SCF/MRSDCI calculations were performed for the naked CuCH2 cluster. The ground state is predicted to be the 2B1 state having a planar structure. The state arises from Cu(2S) and CH2(3B1). The CuCH2 σ bond has a covalent character and the binding energy is 2.23 eV (51 kcal/mol). The optimized geometry and the vibrational frequency of the CH2 part of this cluster are closer to those of free CH2 (1A1) than those of CH2 (3B1).
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