利用哈密顿傅立叶格点法(FGH)求解含时薛定谔方程,并使用劈裂算符方案传播波函数,计算HCl分子从初始态X1∑+的不同振动能级(v=0,v=1,v=2,v=3)上跃迁到激发态A1∏的吸收截面.从计算结果中可发现,从不同的振动能力激发获得的吸收谱是不同的,这些吸收截面都表现出相应的谐振行为,吸收截面的最小值的数目恰好与基态振动波函数的节点数是一致的,这种现象正好符合反射定律.%We have solved the time-dependent Schrdinger equation by using the split operator scheme and Fourier grid Hamiltonian(FGH) method to calculate the HCl molecule's photodissociation cross section from four different initial vibrational levels of the ground state X1∑+(v=0,v=1,v=2,v=3) to A1∏ electronic excitation. All the cross-sections exhibit oscillatory behavior, where the number of minima is equal to the number of nodes in the ground state vibrational wave function, i.e., zero for v=0,one for v=1, two for v=2, and three for v=3, which is in agreement with the reflection principle.
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