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Motivated by the possible importance of OBrO in atmospheric photochemistry, multireference configuration interaction calculations of the low-lying excited states were carried out to obtain information about the electronic vertical spectrum up to excitation energies of about 6 eV from the ground state, including the transition dipole moments, and about possible photodissociation pathways, based on one-dimensional cuts through the potential energy surfaces for dissociation into BrO + O and Br + O2, respectively. In addition, for probing the angle dependence the bending potentials were also calculated.
Complete 3D potential energy surfaces for the two lowest electronic states of the system (N2H)+
(1996)
Ab-initio study of the potential energy surfaces of doublet valence and Rydberg states of FCO
(1994)