摘要
Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P atoms always tend to form P4fragInnt, then combine with Au atoms. The ability of Au atoms to form cluster is stronger than Ag atorns. It combines with P4 fragment after forming chain or cluster of Au atoms.In many-nuclear system the 5d2, 6s1 hybrid orbitals of Au atoms overlap to foTm cluster skeleton orbitals with each other, there axe a lot of metallic nonbonding orbitals.
Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P atoms always tend to form P4fragInnt, then combine with Au atoms. The ability of Au atoms to form cluster is stronger than Ag atorns. It combines with P4 fragment after forming chain or cluster of Au atoms.In many-nuclear system the 5d2, 6s1 hybrid orbitals of Au atoms overlap to foTm cluster skeleton orbitals with each other, there axe a lot of metallic nonbonding orbitals.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1995年第3期266-269,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
教委博士点基金
关键词
激光
等离子体反应
簇离子
量子化学
原子簇
Laser plasma reaction, Cluster cation AgP_n^+ Au_mP_n^+, DV-X_α method,Quantum chemistry
