Theoretical Study on Photodissociation Dynamics of Vibrational Excited States of H2S in the First Absorption Band
The photodissociation quantum dynamics for the first absorption band of H2S in dif-ferent initial vibrational states have been investigated using Chebyshev real wave packet method.Because of the difference of the wave functions for the initial vibra-tional states,the calculated absorption spectra and the distributions of vibra-tional and rotational state of the products display different dynamic characteristics.The width and peak position of the absorp-tion spectra for initial stretching excited states(1,0,0)and(0,0,1)are different from that of the vibrational ground state,while the(0,1,0)vibrational state has two almost equal-ly high peaks in its absorption spectrum because of the change of wave function in angular co-ordinate.The product vibrational state distribution for(0,1,0)initial state weakly depends on the excitation energy and is dominated by the products of v=0,but SH(v=1)fragment is dominant at lower energy for(1,0,0)and(0,0,1)vibrational states.The rotational state distri-butions of products are very cold with the peak at j=1 for these four states and weakly de-pend on the total energy.Besides,the rotational state distribution from(0,1,0)vibrational state displays strong oscillation,and its anisotropic parameter with rotational quantum num-bers is also different from that of the other three vibrational states.
NETL
NSTL
万方数据
