Institution: | a Faculté des Sciences Dhar Mahraz, Laboratoire de Chimie Théorique, B.P. 1796, Atlas-Fès, Morocco b Ecole Normale Supérieure, Laboratoire de Radioastronomie Millimétrique, 24, rue Lhomond, 75231, Paris cedex 05, France c Institut de Biologie Physico-Chimique, 13 rue Pierre et Marie Curie, 75005, Paris, France d Ecole Normale Supérieure, Département de Chimie, URA 1679, Processus d'Activation Moléculaire, 24, rue Lhomond, 75231, Paris cedex 05, France |
Abstract: | Quantum-mechanical calculations have been performed on various isomers of the (CuNO)+ system. A 2Π ground state is found for the linear CuNO+ and CuON+ isomers and a 2A′ state for the bent CuNO+ and CuON+ isomers. Energy calculations indicate that the linear CuNO+ structure is the most stable, the bent CuNO+ and CuON+ and the linear CuON+ structures are at 0.86 eV, 0.99 eV and 1.04 eV above this respectively. In the CuNO+ → CuON+ interconversion between the linear isomers, three transition states are involved, whereas the bent CuNO+ isomer is found to be an intermediate species. The isomerization barriers, dissociation energies, equilibrium geometries and vibration frequencies are given for all isomers in their ground and first excited states. |