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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 22, Number 5
BKCSDE 22(5)
May 20, 2001 

Potential Energy Surface from Spectroscopic Data in the Photodissociation of Polyatomic Molecules
Hwa Joong Kim, Young Sik Kim
Potential energy surface, Wave packet propagation, Inversion method, Photodissociation dynamics, Raman spectra.
The time-dependent tracking inversion method is studied to extract the potential energy surface of the electronic excited state in the photodissociation of triatomic molecules. Based on the relay of the regularized inversion procedure and time-dependent wave packet propagation, the algorithm extracts the underlying potential energy surface piece by piece by tracking the time-dependent data, which can be synthesized from Raman excitation profiles. We have demonstrated the algorithm to extract the potential energy surface of electronic excited state for NO2 molecule where the wave packet split on a saddle-shaped surface. Finally, we describe the merits of the time-dependent tracking inversion method compared with the time-independent inversion method and discussed several extensions of the algorithm.
455 - 462
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