Author/Authors :
Zhou، نويسنده , , Shulan and Xie، نويسنده , , Daiqian and Xu، نويسنده , , Dingguo and Guo، نويسنده , , Hua and Field، نويسنده , , Robert W.، نويسنده ,
Abstract :
We report a new ab initio potential energy surface of the excited ( A ˜ 1 A ″ ) state of HCN/HNC and the transition dipole function to the ground ( X ˜ 1 A ′ ) state at the MRCI/aug-cc-pVTZ level of theory. Resonance emission spectra from several low-lying and predissociative vibrational states of the HNC( A ˜ 1 A ″ ) isomer are calculated, which show the dominance of the C–N progressions, due apparently to the large difference in the equilibrium C–N bond lengths in the two electronic states.
