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Split operator method in hyperspherical coordinates:: Application to CH2I2 and OClO
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DOI：10.1063/1.479969.png)
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Abstract
En 中文
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 Schrodinger 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 (XB1)-B-2--> A(2) A(2) transition of the OClO molecule is calculated using the same method as for CH2I2. Good agreement with experiment is obtained. (C) 1999 American Institute of Physics. [S0021-9606(99)00139-7].
Keywords:
DEPENDENT SCHRODINGER-EQUATION
CHLORINE DIOXIDE
REACTIVE SCATTERING
TRIATOMIC-MOLECULES
ELECTRONIC STATES
RAMAN-SCATTERING
WAVE-PACKET
DYNAMICS
PHOTODISSOCIATION
SPECTRUM
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3.1
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