A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4: an excimer model system

John D. Goddard, I. Csizmadia

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Ab initio self-consistent field molecular orbital calculations in an extended gaussian basis set plus configuration interaction calculations have been performed on the rectangular approach of two hydrogen molecules with fixed bond lengths to form square H4. Results for the ground and two low-lying excited electronic states are reported. One of these excited electronic state of H4 correlates with a ground state (X1Σ+ g) hydrogen molecule and a hydrogen molecule in its lowest singlet excited state (B1Σ+ u) at infinite intermolecular distance and, therefore, may be classified as an excimer state.

Original languageEnglish
Pages (from-to)73-76
Number of pages4
JournalChemical Physics Letters
Volume43
Issue number1
DOIs
Publication statusPublished - Oct 1 1976

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excimers
Excited states
Hydrogen
Electronic states
Molecules
hydrogen
excitation
molecules
Orbital calculations
Bond length
Molecular orbitals
electronics
Ground state
configuration interaction
self consistent fields
molecular orbitals
ground state

ASJC Scopus subject areas

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

Cite this

A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4 : an excimer model system. / Goddard, John D.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 43, No. 1, 01.10.1976, p. 73-76.

Research output: Contribution to journalArticle

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