Shinkoh NANBU, Satoshi MINAMINO and Mutsumi AOYAGI
[J. Chem. Phys. 106, 8073 (1997)]
Potential energy surfaces for electronic ground and two low-lying excited states of CaNC/CaCN, were obtained by the ab initio molecular orbital (MO) configuration interaction (CI) calculations. On the obtained potential energy surfaces the wave packet dynamics for the nuclear motion were carried out to estimate the theoretical absorption and emission spectra.
We found that the stational structures of the 12(SIGMA)+ and 12(PI) states are linear conformation of calcium isocyanide (CaNC). And also these two states are characterized by ionic bonding and especially the potential energy along the bending coordinate are isotropic. In this study by using the wave packet propagation, we demonstrate the possibility of the large amplitude motion related to pseudorotational motion which could be seen as Ca+ rotating around CN- in the bending vibration. The estimated theoretical spectra reproduce the feature of experimental ones.