Abstract
3D wave packet calculations on the CH2I2 and OClO molecules have been performed for a total angular momentum equal to zero. The initial wave function is found by solving the time independent Schrödinger equation in internal bond coordinates. The split operator method and the fast Fourier transform in hyperspherical coordinates are used in order to follow the quantum dynamics. An absorption spectrum of CH2I2 is obtained and compared with a previous 2D calculation. A Raman spectrum for the CH2I2 molecule at 355 nm is calculated and compared with experimental results. The absorption spectrum for the X2B1→A2 A2 transition of the OClO molecule is calculated using the same method as for CH2I2. Good agreement with experiment is obtained.
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