Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

Sid Topiol, Mark A Ratner, Jules W. Moskowitz

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Abstract

The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (lmax = lcore + 1).

Original languageEnglish
Pages (from-to)256-259
Number of pages4
JournalChemical Physics Letters
Volume46
Issue number2
DOIs
Publication statusPublished - Mar 1 1977

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ASJC Scopus subject areas

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

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