| Citation: |
Qian Gao, Junjie Chen, Xixi Hu, Daiqian Xie. Theoretical Study on Photodissociation Dynamics of Vibrational Excited States of H2S in the First Absorption Band†[J]. Chinese Journal of Chemical Physics , 2024, 37(2): 221-229. DOI: 10.1063/1674-0068/cjcp2312141
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The photodissociation quantum dynamics for the first absorption band of H2S in different initial vibrational states have been investigated using Chebyshev real wave packet method. Because of the difference of the wave functions for the initial vibrational states, the calculated absorption spectra and the distributions of vibrational and rotational state of the products display different dynamic characteristics. The width and peak position of the absorption 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 equally high peaks in its absorption spectrum because of the change of wave function in angular coordinate. 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 distributions of products are very cold with the peak at j=1 for these four states and weakly depend 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 numbers is also different from that of the other three vibrational states.
This work was supported by the Innovation Program for Quantum Science and Technology (2021ZD0303305 to Daiqian Xie), by the National Natural Science Foundation of China (No.22073042 and No.22122302 to Xixi Hu, No.22233003 and No.22241302 to Daiqian Xie). All calculations have been performed on the computing facilities in the High Performance Computing Center (HPCC) of Nanjing University.
Part of Special Issue ``In Memory of Prof. Qihe Zhu on the occasion of his 100th Aniversary".
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