Ab initio self-consistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III. N2

Robert A. Eades, Donald G Truhlar, David A. Dixon

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

Electric dipole polarizabilities and electron-molecule static and adiabatic polarization potentials are calculated by means of ab initio molecular-orbital theory. Nine different basis sets involving 18-48 contracted Gaussian basis functions are used. The authors show that bond-centered basis functions are very efficient for polarizability calculations: a 46-function calculation yields a spherically averaged polarizability α0 within (6-7)% of the 56-function calculation of Morrison and Hay and the 76-function calculation of Schneider. As compared to Schneider's calculation, 18 functions underestimate α0 by 39% and two 26-function calculations underestimate it by 26% and 31%. These small basis sets may be useful for qualitative purposes, but the results show that the adiabatic polarization potentials at small electron-molecule distances are not less sensitive than polarizabilities to basis-set variations and truncations. Full adiabatic polarization potentials are reported for both 18-function and 47-function basis sets.

Original languageEnglish (US)
Pages (from-to)867-878
Number of pages12
JournalPhysical Review A
Volume20
Issue number3
DOIs
StatePublished - Jan 1 1979

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