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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 2
JKCSEZ 57(2)
April 20, 2013

Title	Optimal Basis Functions for Siegert Resonance State Representation in Al₂ Electronic Predissociation
Author	Hyo Weon Jang*
Keywords	Quantum, Molecular, Scattering
Abstract	We compare the relative usefulness of common basis functions and numerical integration methods in representing complex resonance state encountered in the molecular scattering problem of aluminum dimer electronic predissociation. Specifically, the basis set size and computing CPU times are monitored in order to find the minimum requirement for ensuring the modest accuracy of calculated resonance energies (0.1 cm-1) for more than 100 resonance states. The combination of the so-called one-dimensional box eigenfunctions and energy-dependent boundary functions are found to be most efficient if integration is done using the basis set quadrature rules.
Page	172 - 175
Full Text	PDF

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