Abstract
Density functional theory (DFT) calculations have been used to study the isomerization process in the NC3P system. At the DFT/B3LYP/6-311G(d) level, 28 triplet and 28 singlet minima were obtained on their respective potential energy surfaces. The linear triplet 3NCCCP is the lowest-energy structure among the isomers. On the triplet PES, only linear isomers 3NCCCP, 3CNCCP, 3CCCNP, and 3CCNCP possess great kinetic and thermodynamic stabilities to exist under low-temperature conditions (such as in the dense interstellar clouds). At the same time, one chain-like and four three-membered ring isomers on the singlet PES have been located with high kinetic and thermodynamic stabilities. Further CCSD(T)/6-311G(2df)//QCISD/6-311G(d), CCSD(T)/cc-pVTZ//DFT/B3LYP/cc-pVTZ, and CASPT2(14,12)/cc-pVQZ//CASSCF(14,12)/ cc-pVQZ calculations are performed on the structures, frequencies, and energies of the relevant species. The bonding natures were analyzed and the results were compared with the analogous NC3N and NC2P molecules so as to aid their future experimental or astrophysical detection.
Published Version
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