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 journalArticlepeer-review

5 Scopus citations

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

Fingerprint Dive into the research topics of 'Tests of approximate methods for the calculation of the static potential for electron scattering by CO'. Together they form a unique fingerprint.

Cite this