Photoionization cross sections with optimized orbital exponents within the complex basis function method

Masato Morita, Satoshi Yabushita

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We show a new direction to expand the applicability of the complex basis function method for calculating photoionization cross sections through the imaginary part of the frequency-dependent polarizability. Based on the variational stability of the frequency-dependent polarizability, we made nonlinear optimizations of complex orbital exponents in basis functions representing continuum wave functions, and obtained fairly accurate results for H atom with only one or two complex basis functions particularly with dipole velocity gauge. Results were almost independent of whether Slater-type or Gaussian-type orbitals are used, implying the applicability to general many electron problems. The method was also applied to the 1S (1s) 2 -→ 1P (1s)1(kp)1 cross section of He atom and the optimized complex orbital exponents were related to those of H atom through the scaling property. The nonlinear optimizations have converged smoothly and the cross sections were in excellent agreement with experiment throughout wide photon energies, which suggest the effectiveness of the approach for many-electron systems.

Original languageEnglish
Pages (from-to)2317-2329
Number of pages13
JournalJournal of Computational Chemistry
Volume29
Issue number14
DOIs
Publication statusPublished - 2008 Nov 15

Keywords

  • Frequency-dependent polarizability
  • Orbital exponent optimization
  • Photoionization cross section
  • The complex basis function method
  • Variational principle

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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