Ab initio description of the ground and excited states of cyanogen isomers
作者： Rajat K. Chaudhuri , S.L.N.G. Krishnamachari , Karl F. Freed
DOI: 10.1016/J.THEOCHEM.2006.05.019
关键词: Molecule 、 Excited electronic state 、 Cyanogen 、 Excitation 、 Excited state 、 Ab initio quantum chemistry methods 、 Singlet state 、 Atomic physics 、 Ab initio 、 Chemistry 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Ab initio calculations are used to characterize the ground and low lying excited electronic states of several linear cyclic isomers cyanogen. In particular, consider excitation energies for selected singlet triplet Σ cyanogen (NCCN), isocyanogen (CNCN), di-isocyanogen (CNNC), diaza-dicarbon (NNCC), corresponding three isomers, including many predictions that presented here first time. Our structures agree well with available experimental data, thereby providing a benchmark assessing other such as isomers. The present also identify possible emitting species some unexplained bands in emission observed from certain temperature matrices. Since, emitter could not be assigned any molecule must responsible
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