### Abstract

Schemes for the use of contracted basis functions in algebraic variational electron scattering calculations are presented. These schemes are tested by computing partial cross sections for the scattering of electrons by atomic hydrogen for several contracted and uncontracted basis sets. The results indicate that the use of contracted functions is an effective means of circumventing lengthy algebraic computations without much loss of accuracy. One contraction scheme provides a method intermediate in accuracy and volume of computations required between the distorted wave method and the close coupling method. Another provides a method intermediate in accuracy and volume of computations required between an M-channel close coupling calculation and an (M + M′)-channel close coupling calculation where M′ is the number of channels in which the number of contracted functions is insufficient for convergence.

Original language | English (US) |
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Pages (from-to) | 30-36 |

Number of pages | 7 |

Journal | The Journal of Chemical Physics |

Volume | 61 |

Issue number | 1 |

DOIs | |

State | Published - Jan 1 1974 |

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**Use of contracted basis functions in algebraic variational scattering calculations.** / Abdallah, Joseph; Truhlar, Donald G.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 61, no. 1, pp. 30-36. https://doi.org/10.1063/1.1681637

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TY - JOUR

T1 - Use of contracted basis functions in algebraic variational scattering calculations

AU - Abdallah, Joseph

AU - Truhlar, Donald G

PY - 1974/1/1

Y1 - 1974/1/1

N2 - Schemes for the use of contracted basis functions in algebraic variational electron scattering calculations are presented. These schemes are tested by computing partial cross sections for the scattering of electrons by atomic hydrogen for several contracted and uncontracted basis sets. The results indicate that the use of contracted functions is an effective means of circumventing lengthy algebraic computations without much loss of accuracy. One contraction scheme provides a method intermediate in accuracy and volume of computations required between the distorted wave method and the close coupling method. Another provides a method intermediate in accuracy and volume of computations required between an M-channel close coupling calculation and an (M + M′)-channel close coupling calculation where M′ is the number of channels in which the number of contracted functions is insufficient for convergence.

AB - Schemes for the use of contracted basis functions in algebraic variational electron scattering calculations are presented. These schemes are tested by computing partial cross sections for the scattering of electrons by atomic hydrogen for several contracted and uncontracted basis sets. The results indicate that the use of contracted functions is an effective means of circumventing lengthy algebraic computations without much loss of accuracy. One contraction scheme provides a method intermediate in accuracy and volume of computations required between the distorted wave method and the close coupling method. Another provides a method intermediate in accuracy and volume of computations required between an M-channel close coupling calculation and an (M + M′)-channel close coupling calculation where M′ is the number of channels in which the number of contracted functions is insufficient for convergence.

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UR - http://www.scopus.com/inward/citedby.url?scp=36749113126&partnerID=8YFLogxK

U2 - 10.1063/1.1681637

DO - 10.1063/1.1681637

M3 - Article

VL - 61

SP - 30

EP - 36

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -