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Ab-initio investigation of the vibrational structure of absorption and emission spectra of FCO
(1994)
Ab-initio study of the potential energy surfaces of doublet valence and Rydberg states of FCO
(1994)
Complete 3D potential energy surfaces for the two lowest electronic states of the system (N2H)+
(1996)
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.