Hybridization effects in localized wave functions

P. Surján, A. Lázár

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Local wave functions are most conveniently constructed in the basis set of hybridized atomic orbitals (HYOs). The HYOs are defined by chemical intuition or by a more-or-less arbitrary procedure. We discuss the possibilities of extracting HYOs from a set of pre-determined LMOs and investigate the hybridization effects on the accuracy of fully localized wave functions and the associated energies.

Original languageEnglish
Pages (from-to)175-182
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume455
Issue number2-3
Publication statusPublished - Dec 18 1998

Fingerprint

Intuition
Wave functions
wave functions
orbitals
energy

Keywords

  • Geminals
  • Hybridization
  • Localized wave functions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Hybridization effects in localized wave functions. / Surján, P.; Lázár, A.

In: Journal of Molecular Structure: THEOCHEM, Vol. 455, No. 2-3, 18.12.1998, p. 175-182.

Research output: Contribution to journalArticle

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