International audienceAn analytical anharmonic six-dimensional three-sheeted potential energy surface for the ground and first excited states of the ammonia cation has been developed which is tailored to model the ultrafast photoinduced dynamics. Selected ab initio cuts, obtained by multireference configuration interaction calculations, have been used to determine the parameters of a diabatic representation for this Jahn-Teller and pseudo-Jahn-Teller system. The model includes higher-order coupling terms both for the Jahn-Teller and for the pseudo-Jahn-Teller matrix elements. The relaxation to the ground state is possible via dynamical pseudo-Jahn-Teller couplings involving the asymmetric bending and stretching coordinates. The photoelectro...
Author Institution: Department of Chemistry, University of Wisconsin-MadisonVibrationally mediated p...
We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with...
A recently proposed K-matrix technique to solve the random phase approximation equations projected o...
International audienceAn analytical anharmonic six-dimensional three-sheeted potential energy surfac...
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U. Photoionization-induced dynamics of ammonia: Ab in...
The determination of the photoelectron spectrum of NH3 and of the internal conversion dynamics of NH...
Viel A, Eisfeld W, Evenhuis CR, Manthe U. Photoionization-induced dynamics of the ammonia cation stu...
The ultrafast excited state relaxation of ammonia is investigated by resonantly exciting specific vi...
International audienceUsing previously developed potential energy surfaces and their couplings, non-...
International audienceUsing previously developed potential energy surfaces and their couplings, non-...
International audienceUsing previously developed potential energy surfaces and their couplings, non-...
International audienceThe photodissociation dynamics of ammonia upon excitation of the out-of-plane ...
International audienceThe photodissociation dynamics of ammonia upon excitation of the out-of-plane ...
International audienceThe photodissociation dynamics of ammonia upon excitation of the out-of-plane ...
We investigate the performance of on-the-fly <i>ab initio</i> (OTF-AI) semiclassical dynamics combin...
Author Institution: Department of Chemistry, University of Wisconsin-MadisonVibrationally mediated p...
We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with...
A recently proposed K-matrix technique to solve the random phase approximation equations projected o...
International audienceAn analytical anharmonic six-dimensional three-sheeted potential energy surfac...
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U. Photoionization-induced dynamics of ammonia: Ab in...
The determination of the photoelectron spectrum of NH3 and of the internal conversion dynamics of NH...
Viel A, Eisfeld W, Evenhuis CR, Manthe U. Photoionization-induced dynamics of the ammonia cation stu...
The ultrafast excited state relaxation of ammonia is investigated by resonantly exciting specific vi...
International audienceUsing previously developed potential energy surfaces and their couplings, non-...
International audienceUsing previously developed potential energy surfaces and their couplings, non-...
International audienceUsing previously developed potential energy surfaces and their couplings, non-...
International audienceThe photodissociation dynamics of ammonia upon excitation of the out-of-plane ...
International audienceThe photodissociation dynamics of ammonia upon excitation of the out-of-plane ...
International audienceThe photodissociation dynamics of ammonia upon excitation of the out-of-plane ...
We investigate the performance of on-the-fly <i>ab initio</i> (OTF-AI) semiclassical dynamics combin...
Author Institution: Department of Chemistry, University of Wisconsin-MadisonVibrationally mediated p...
We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with...
A recently proposed K-matrix technique to solve the random phase approximation equations projected o...