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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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10.1002/lary.20288

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1432-2234

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Construction of complex STOEmphasis Type="Italic

Authors: Rei Matsuzaki Shigeko Asai C William McCurdy Satoshi Yabushita
Publish Date: 2014/07/11
Volume: 133, Issue: 9, Pages: 1521-
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Abstract

Electronic resonance state energies and photoionization cross sections of atoms and molecules are calculated with the complex basis function method by using mixture of appropriate complex basis functions representing oneelectron continuum orbitals and the usual real basis functions for the remaining bound state orbitals The choice of complex basis functions has long been a central difficulty in such calculations To address this challenge we constructed complex Slatertype orbital represented by Nterm Gaussiantype orbitals cSTONG basis sets using the method of least squares Three expansion schemes are tested 1 expansion in complex Gaussiantype orbitals 2 expansion in real Gaussiantype orbitals and 3 expansion in eventempered real Gaussiantype orbitals By extending the Shavitt–Karplus integral transform expression to cSTO functions we have established a mathematical foundation for these expansions To demonstrate the efficacy of this approach we have applied these basis sets to the calculation of the lowest Feshbach resonance of H2 and the photoionization cross section of the He atom including autoionization features due to doubly excited states These calculations produce acceptably accurate results compared with past calculations and experimental data in all cases examined hereWork by SY was supported in part by GrantsinAid for Scientific Research and by the MEXTSupported Program for the Strategic Research Foundation at Private Universities 2009–2013 The computations were partly carried out using the computer facilities at the Research Center for Computational Science Okazaki National Institutes Work by CWM was supported through the Scientific Discovery through Advanced Computing SciDAC program funded by the US Department of Energy Office of Science Advanced Scientific Computing Research and Basic Energy Sciences

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