The geometry of the H2NO radical

do the quantum mechanical results converge?

I. Komáromi, Jean M J Tronchet

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Different kinds of SCF and post-SCF methods were used for the calculations of geometry and inversional barrier (if any) of the H2NO radical. The UHF and ROHF type wavefunctions predict a definitive pyramidal structure with relatively small (0.9-0.3 kcal/mol) inversion barriers. Taking into account the electron correlation with relatively large basis sets the structure became planar (using MPn and CCD methods) and nearly planar with negligible inversional barrier (with CISD, QCISD(T) and CCD-ST(CCD) wavefunctions) using a wide range of Gaussian basis sets.

Original languageEnglish
Pages (from-to)444-450
Number of pages7
JournalChemical Physics Letters
Volume215
Issue number5
DOIs
Publication statusPublished - Dec 16 1993

Fingerprint

Charge coupled devices
charge coupled devices
Wave functions
self consistent fields
Geometry
geometry
Electron correlations
planar structures
inversions
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

The geometry of the H2NO radical : do the quantum mechanical results converge? / Komáromi, I.; Tronchet, Jean M J.

In: Chemical Physics Letters, Vol. 215, No. 5, 16.12.1993, p. 444-450.

Research output: Contribution to journalArticle

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