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在 B3LYP/6-311G(d)和 QCISD(t)/6-311+G(2df)水平下计算得到了[C, N, N, P]体系的 9 个异构体、20 个过渡态及一些相关的解离碎片, 并研究了异构体之间的异构化过程, 讨论了该体系异构体的结构与稳定性. 结果表明在得到的 9 个异构体中, 具有 A’电子态的、非线型链状 NCNP, 2NCPN, CNPN 和CNNP 4个异构体是较稳定的. 其余异构体由于易于重排或是解离, 稳定性较低.研究同时给出了这 4 个异构体的振动频率、转动常数、偶极矩、第一绝热电离能和绝热电子亲合能等相关数据, 为可能的实验和星际光谱观测提供相关的理论数据. 得到的计算结果与等价电子体系 SiNNP 进行了比较.
The nine isomers, 20 transition states and their transition states of [C, N, N, P] were calculated at B3LYP / 6-311G (d) and QCISD (t) / 6-311 + Some related dissociation fragments and the isomerization between isomers were studied.The structure and stability of the isomers of the system were discussed.The results showed that among the nine isomers obtained, The four isomers of NCNP, 2NCPN, CNPN and CNNP in state and non-linear chains are relatively stable, and the remaining isomers are less stable due to their easy rearrangement or dissociation. The isomers’ vibrational frequency, rotation constant, dipole moment, the first adiabatic ionization energy and the adiabatic electron affinity and so on, provides the related theoretical data for the possible experiment and the interstellar spectrum observation. The valence electron system SiNNP is compared.