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

Sid Topiol, Mark A Ratner, Jules W. Moskowitz

Research output: Contribution to journalArticle

14 Citations (Scopus)

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

Fingerprint

Molecular electronics
Angular momentum
Molecular structure
pseudopotentials
Electronic structure
angular momentum
Atoms
Molecules
molecular electronics
curves
cut-off
electronic structure
atoms
molecules

ASJC Scopus subject areas

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

Cite this

Angular momentum dependence of pseudopotentials : calculation of the potential curve for HF. / Topiol, Sid; Ratner, Mark A; Moskowitz, Jules W.

In: Chemical Physics Letters, Vol. 46, No. 2, 01.03.1977, p. 256-259.

Research output: Contribution to journalArticle

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