Ab initio investigation of the diaza-dicarbon CCNN molecule

M. Hochlaf (1)

1 LCT - Laboratoire de Chimie Théorique

The six dimensional potential energy surface of the ground state X (1)Sigma(+) of CCNN has been generated by the CCSD(T) approach. The quartic force field in dimensionless normal coordinates has been evaluated. This force field has been used to calculate a set of spectroscopic constants. The lowest singlet states are also investigated. The bound ground state has a potential energy barrier to dissociation due to an avoided crossing with the excited d (1)Sigma(+) state. The other singlet states are found to be repulsive with respect to the dissociation into C-2 and N-2. (C) 2000 American Institute of Physics. [S0021-9606(00)30938-2].

Domaines: Physique Classique [physics.class-ph]

M. Hochlaf. Ab initio investigation of the diaza-dicarbon CCNN molecule. Journal of Chemical Physics, 2000, 113 (14), pp.5763--5769. ⟨10.1063/1.1290613⟩. ⟨hal-00693760⟩