### Abstract

The interaction potential between an electron and an unperturbed CO molecule is calculated as a function of the electron's position r (measured with the origin at the center of mass of CO) by the INDO (intermediate-neglect-of- differential-overlap) molecular orbital theory and by an approximate application (following Itikawa and Takayanagi) of Massey's method. The results are compared quantitatively to the ab initia extended-basis-set molecular orbital calculation of Gianturco and Tait. The potential is expanded as F(r) = Σ_{L}V_{L}(r)P_{L}(r̂ · R̂), where R̂ is a unit vector along the internuclear axis. The INDO V _{L}(r) is fairly accurate for L =0,2, and 4 but not for L = 1. The approximate Massey's method calculation is fairly accurate only for r < 2.3 bohr for L = 0, 2, and 4.

Original language | English (US) |
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Pages (from-to) | 3199-3206 |

Number of pages | 8 |

Journal | The Journal of Chemical Physics |

State | Published - Dec 1 1973 |

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*The Journal of Chemical Physics*, 3199-3206.

**Tests of approximate methods for the calculation of the static potential for electron scattering by CO.** / Truhlar, Donald G; Van-Catledge, F. A.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, pp. 3199-3206.

}

TY - JOUR

T1 - Tests of approximate methods for the calculation of the static potential for electron scattering by CO

AU - Truhlar, Donald G

AU - Van-Catledge, F. A.

PY - 1973/12/1

Y1 - 1973/12/1

N2 - The interaction potential between an electron and an unperturbed CO molecule is calculated as a function of the electron's position r (measured with the origin at the center of mass of CO) by the INDO (intermediate-neglect-of- differential-overlap) molecular orbital theory and by an approximate application (following Itikawa and Takayanagi) of Massey's method. The results are compared quantitatively to the ab initia extended-basis-set molecular orbital calculation of Gianturco and Tait. The potential is expanded as F(r) = ΣLVL(r)PL(r̂ · R̂), where R̂ is a unit vector along the internuclear axis. The INDO V L(r) is fairly accurate for L =0,2, and 4 but not for L = 1. The approximate Massey's method calculation is fairly accurate only for r < 2.3 bohr for L = 0, 2, and 4.

AB - The interaction potential between an electron and an unperturbed CO molecule is calculated as a function of the electron's position r (measured with the origin at the center of mass of CO) by the INDO (intermediate-neglect-of- differential-overlap) molecular orbital theory and by an approximate application (following Itikawa and Takayanagi) of Massey's method. The results are compared quantitatively to the ab initia extended-basis-set molecular orbital calculation of Gianturco and Tait. The potential is expanded as F(r) = ΣLVL(r)PL(r̂ · R̂), where R̂ is a unit vector along the internuclear axis. The INDO V L(r) is fairly accurate for L =0,2, and 4 but not for L = 1. The approximate Massey's method calculation is fairly accurate only for r < 2.3 bohr for L = 0, 2, and 4.

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M3 - Article

SP - 3199

EP - 3206

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

ER -