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

Donald G Truhlar, F. A. Van-Catledge

Research output: Contribution to journalArticle

5 Citations (Scopus)

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) = 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.

Original languageEnglish (US)
Pages (from-to)3199-3206
Number of pages8
JournalThe Journal of Chemical Physics
StatePublished - Dec 1 1973

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Electron scattering
Molecular orbitals
Carbon Monoxide
molecular orbitals
electron scattering
Orbital calculations
Electrons
center of mass
electrons
Molecules
molecules
interactions

Cite this

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

In: The Journal of Chemical Physics, 01.12.1973, p. 3199-3206.

Research output: Contribution to journalArticle

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