Optimal Basis Functions for Siegert Resonance State Representation in Al2 Electronic Predissociation

Journal of the Korean Chemical Society

Hyo Weon Jang¹ 

关键词: Quantum;    Molecular;    Scattering;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown