Photoionization cross sections of H2+ and H 2 with complex Gaussian-type basis functions optimized for the frequency-dependent polarizabilities

Masato Morita, Satoshi Yabushita

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10 Citations (Scopus)

Abstract

Within the framework of the complex basis function method, the photoionization cross sections of H2+ and H2 were calculated based on the variational principle for the frequency-dependent polarizabilities. In these calculations, complex orbital exponents of Gaussian-type basis functions for the final state continuum wavefunctions were fully optimized for each photon energy with the numerical Newton-Raphson method. In most cases, the use of only one or two complex Gaussian-type basis functions was enough to obtain excellent agreement with previous high precision calculations and available experimental results. However, there were a few cases, in which the use of complex basis functions having various angular momentum quantum numbers was crucial to obtain the accurate results. The behavior of the complex orbital exponents as a function of photon energy was discussed in relation to the scaling relation and the effective charge for photoelectron. The success of this method implies the effectiveness of the optimization of orbital exponents to reduce the number of basis functions and shows the possibility to calculate photoionization cross sections of general molecules using only Gaussian-type basis functions.

Original languageEnglish
Pages (from-to)2471-2478
Number of pages8
JournalJournal of Computational Chemistry
Volume29
Issue number14
DOIs
Publication statusPublished - 2008 Nov 15

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Keywords

  • Complex basis function method
  • Continuum wavefunction
  • Newton-Raphson method
  • Orbital exponent optimization
  • Photoionization cross section

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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