Average dipole polarizabilities from the unsold approximation and ab initio data

Maurice G. Sylvain, I. Csizmadia

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

An approximate static dipole polarizability equation is developed on the basis of the Unsold approximation, and is cast in closed shell LCAO MO SCF formalism. A brief study is made of the use of Koopmans' theorem as a means of obtaining an average ionization energy, necessary in the polarizability equation presented. Average polarizabilities for the systems He, Ne, H2, HF, H2O, NH2, CH4, HCN, N2, C2H2, C2H4, C2H6, C6H6, and C6H5F are calculated from the dipole polarizability expression developed using a small 4-31G basis set level. Results show good agreement with experimental data.

Original languageEnglish
Pages (from-to)575-582
Number of pages8
JournalChemical Physics Letters
Volume136
Issue number6
DOIs
Publication statusPublished - May 22 1987

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Ionization potential
dipoles
approximation
self consistent fields
casts
theorems
formalism
ionization
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Average dipole polarizabilities from the unsold approximation and ab initio data. / Sylvain, Maurice G.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 136, No. 6, 22.05.1987, p. 575-582.

Research output: Contribution to journalArticle

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