This paper reports that the (2+1) resonance enhanced multi-photon ionization spectra of SH radical in external fields are simulated using the split-operator scheme of time-dependent wave-packet method. Two ionic states, i.e. a1△ and b1Σ +, are involved in the simulation. It gives the simulated photoelectron spectra, the population in each electronic state, as well as the projection of the wave-packet in each electronic state on different vibrational states. These results show that the so-called four-state model can represent the experimental results well.
This paper studies the influence of the reagent vibration on the reaction O(1 D)+HF→HO+F by using a quasiclassical trajectory method on the new ab initio 1 A ' ground singlet potential energy surface (G'omez-Carrasco et al 2007 Chem.Phys.Lett.435 188-193).The product angular distributions which reflect the vector correlation are calculated.Four polarization-dependent differential cross sections (PDDCSs) which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of the mass frame,respectively.The differential cross section indicates that the OH product mainly tends to the forward scattering,and other PDDCSs are also influenced by the vibration levels of HF.
Quasi-classical trajectory (QCT) calculations are employed to study the dynamic properties for H(D)+OF reactions on the adiabatic potential energy surface (PES) of the 1 3 A″ triplet state.Obvious differences between the reaction probabilities for J=0,integral cross sections for J ≠0,branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions are found.These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies (ZPEs) of the transition state.
