Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.018 seconds
Al-Mogren, M. Mogren; Senent, M. L., E-mail: mmogren@ksu.edu.sa, E-mail: ml.senent@csic.es2017
AbstractAbstract
[en] This work emphasizes the stability of C6N linear carbon chains and carbon clusters containing three-body rings. C6N 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 C6N displays two prominent equilibrium structures, a nitrogen-terminated linear form (X2Π) and a form (X2B2) 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 ∣ ∣was predicted to be 29.09 cm−1, the dipole moment was computed to be 0.2059 D, and Be was computed to be 868.20 MHz, very close to the experimental value (B0(exp)-Be(calc) ∼ 4.9 MHz). The anion presents two stable forms, a linear triplet (X3Σ−) and a (X1A1) isomer, whereas for the cation most stable structures are both linear. For the linear anion and the two linear cations B0 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 form, Ae = 45048.74 MHz, Be = 1062.78 MHz, Ce = 1038.30 MHz, and μ = 0.8840 D, whereas for the negative 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.
Primary Subject
Source
Available from http://dx.doi.org/10.3847/1538-4357/aa719f; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue