Abinitio与密度泛函理论研究BeC_3异构体的结构与稳定性

Studies on the structures and stabilities of BeC_3 isomers with Ab initio and density functional theory

采用密度泛函理论和CCSD(T)方法对各种BeC3异构体进行了研究,获得了各异构体的平衡构型,并计算了各自的振动频率和相对能量.结果表明,Be原子通过与环型C3分子中的2个碳原子发生侧配作用而形成的5s是基态异构体,而1s,6s和1t都具有与5s相近的能量,都是BeC的稳定异构体.

Some isomers of BeC3 were investigated using density functional theory and CCSD（T）, and some equilibrium structures of all isomers were obtained at B3LYP/6-311＋G（d） level, and relative energies were obtained at both B3LYP/6-311 ＋G（d） and CCSD（T） level, and vibrational frequencies were also calculated to confirm them to be stationary points. The results showed that structure 5s, which was viewed as one beryllium atom bonded to the side of cyclic C3 unit, was the ground state, but the structures of Is, It and 6s had very nearly energies to structure 5s and all were stable isomers of BeC3.