✍ Scribed by Qianshu Li; Penggang Yin; Yongdong Liu; Au Chin Tang; Hongxing Zhang; Yanbo Sun
No coin nor oath required. For personal study only.
A theoretical research on the low-energy structures, binding energies, and Raman spectra of the (N 2 ) n (n ¼ 3-6) complexes has been systematically explored. Similar to the water trimer, the energetically lowest-lying structure of the nitrogen molecule trimer is a C 3h -symmetric cyclic structure. However, different from the water tetramer and pentamer being simple ring structures, the lowest-lying structures of the tetramer and the pentamer are pyramidal structures with C 3 and C 4 symmetry. Additionally, the hexamer prefers the C i -symmetric bipyramidal structure rather than the prism structure that is the most stable of the water hexamer. Moreover, the binding energy and the Raman spectrum for each complex are also predicted.
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Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI ), and coupled cluster (CCSD( T) ) methods. Both molecules are very stable. Our best computed total atomization energies 10
In view of the experimental determination of the NF bond length in NF: by Christe et al. (197 1) it is worthwhile to attempt to predict the NF bond length in N2 F+ , the NF bond with the largest known NF force constant. Calculations at the HF/4-3 1 G, HF/6-3 lG\* and MP2/6-3 IG\* levels were complet