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Ab initio investigation of the diaza-dicarbon CCNN molecule

Abstract : 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].
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https://hal-upec-upem.archives-ouvertes.fr/hal-00693760
Contributor : M. Hochlaf <>
Submitted on : Wednesday, May 2, 2012 - 11:21:55 PM
Last modification on : Wednesday, February 26, 2020 - 7:06:08 PM

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

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