[Published online Journal of Computer Chemistry, Japan -International Edition Vol.2, -, by J-STAGE]
<Title:> A Program for Single-center Expansion in Laguerre-type Orbitals for the Hydrogen Molecular Ion
<Author(s):> Yasuyo HATANO, Shigeyoshi YAMAMOTO
<Corresponding author E-Mill:> hatano(at)sist.chukyo-u.ac.jp
<Abstract:> A Fortran program is given for calculating wave functions of the molecular hydrogen ion, expanded in terms of single-center Laguerre-type orbitals. Using this program, the radial quantum number has been extended to 203, and accuracy has been attained in energy of the order of 10-6 a.u. The electron-nucleus Coulomb integrals are evaluated numerically by applying Gaussian quadratures.
<Keywords:> Associated Laguerre polynomials, Gaussian quadratures, Hydrogen molecular ion, Complete orthonormal basis set, Single-center expansion
<URL:> https://www.jstage.jst.go.jp/article/jccjie/2/0/2_2016-0003/_article
<Title:> A Program for Single-center Expansion in Laguerre-type Orbitals for the Hydrogen Molecular Ion
<Author(s):> Yasuyo HATANO, Shigeyoshi YAMAMOTO
<Corresponding author E-Mill:> hatano(at)sist.chukyo-u.ac.jp
<Abstract:> A Fortran program is given for calculating wave functions of the molecular hydrogen ion, expanded in terms of single-center Laguerre-type orbitals. Using this program, the radial quantum number has been extended to 203, and accuracy has been attained in energy of the order of 10-6 a.u. The electron-nucleus Coulomb integrals are evaluated numerically by applying Gaussian quadratures.
<Keywords:> Associated Laguerre polynomials, Gaussian quadratures, Hydrogen molecular ion, Complete orthonormal basis set, Single-center expansion
<URL:> https://www.jstage.jst.go.jp/article/jccjie/2/0/2_2016-0003/_article
