A Program for Single-center Expansion in Laguerre-type Orbitals for the          Hydrogen Molecular Ion

Yasuyo HATANO; Shigeyoshi YAMAMOTO

doi:10.2477/jccjie.2016-0003

A Program for Single-center Expansion in Laguerre-type Orbitals for the Hydrogen Molecular Ion

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Keywords: Associated Laguerre polynomials, Gaussian quadratures, Hydrogen molecular ion, Complete orthonormal basis set, Single-center expansion

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2016 Volume 2 Article ID: 2016-0003

DOI https://doi.org/10.2477/jccjie.2016-0003

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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.

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