PbCNN: A molecule containing Pb≡C bonding

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2009,（3）
• 页码范围: 313-317
• 页数: 5页
• 语种: 英文
• DOI: 10.1007/s11426-009-0063-6

摘要

In order to predict potential molecules with Pb≡C bonding, we investigated the potential energy sur-face of a tetra-atomic system [PbCN2] at the CCSD(T)//B3LYP level. We found that the linear isomer PbCNN possesses good thermodynamic and kinetic stability. The combined molecular orbital analysis, hydrogenation heat, bond energy and bond dissociation energy all proved that PbCNN is composed of Pb≡C triple bonding.