Theoretical study on the proton affinity of small molecules using gaussian basis sets in the LCAO-MO-SCF framework

A. C. Hopkinson, N. K. Holbrook, K. Yates, I. G. Csizmadia

Research output: Contribution to journalArticle

106 Citations (Scopus)

Abstract

The proton affinities of certain small molecules have been calculated as an energy difference between the parent molecule and the protonated species. Various size Gaussian basis sets were used to see how the calculated proton affinities approximate the experimental values as the wavefunctions approached the Hartree-Fock limit. The correlation between experimental and calculated proton affinities was excellent with the extensive basis sets.

Original languageEnglish
Pages (from-to)3596-3601
Number of pages6
JournalThe Journal of Chemical Physics
Volume49
Issue number8
DOIs
Publication statusPublished - Jan 1 1968

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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