Theoretical Characterization of C{sub 6}N, C{sub 6}N{sup −}, and C{sub 6}N{sup +}
- King Saud University, Chemistry Department, Faculty of Science, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
This work emphasizes the stability of C{sub 6}N linear carbon chains and carbon clusters containing three-body rings. C{sub 6}N possesses at least 44 neutral isomers and 38 and 35 isomers with a negative or a positive charge. The lowest-energy structures, which can be candidates for laboratory and astrophysical detection, were studied with RCCSD(T)-F12 and MRCI/CASSCF, specifying properties for various electronic states. Neutral C{sub 6}N displays two prominent equilibrium structures, a nitrogen-terminated linear form (X{sup 2}Π) and a C{sub 2v} form (X{sup 2}B{sub 2}) containing a three-carbon ring. They are separated by 0.21 eV. For the linear one, Renner–Teller and spin–orbit effects are expected. Its equilibrium spin–orbit constant ∣ A{sub so,e} ∣was predicted to be 29.09 cm{sup −1}, the dipole moment was computed to be 0.2059 D, and B{sub e} was computed to be 868.20 MHz, very close to the experimental value (B{sub 0}(exp)-B{sub e}(calc) ∼ 4.9 MHz). The anion presents two stable forms, a linear triplet (X{sup 3}Σ{sup −}) and a C{sub 2v}(X{sup 1}A{sub 1}) isomer, whereas for the cation most stable structures are both linear. For the linear anion and the two linear cations B{sub 0} was estimated to be 870.05 MHz, 875.72 MHz, and 917.36 MHz and μ was estimated to be 4.4200 D, 4.2013D, and 0.7828D. For the neutral C{sub 2V} form, Ae = 45048.74 MHz, Be = 1062.78 MHz, Ce = 1038.30 MHz, and μ = 0.8840 D, whereas for the negative C{sub 2V} form, Ae = 40087.48 MHz, Be = 1067.35 MHz, Ce = 1039.67 MHz, and μ = 6.2854 D. Below the electron affinity of the most stable isomer (EA = −3.42 eV), the linear anion displays three probably existing electronic states. Detectability is discussed in terms of the symmetry and spin multiplicity of the ground electronic states.
- OSTI ID:
- 22876106
- Journal Information:
- Astrophysical Journal, Vol. 842, Issue 2; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
- Country of Publication:
- United States
- Language:
- English
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