Theoretical study of the potential energy surfaces and dynamics of CaNC/CaCN

Nanbu, Shinkoh; Minamino, Satoshi
May 1997
Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8073
Academic Journal
Discusses a theoretical study of the potential energy surfaces and dynamics of the polyatomic molecule CaNC/CaCN. Use of the ab initio molecular orbital configuration interaction method; Absorption and emission spectra of the system computed by performing time-dependent quantum dynamical calculations on the surfaces.


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