A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4: an excimer model system
1976; Elsevier BV; Volume: 43; Issue: 1 Linguagem: Inglês
10.1016/0009-2614(76)80759-2
ISSN1873-4448
AutoresJohn D. Goddard, Imre G. Csizmadia,
Tópico(s)History and advancements in chemistry
ResumoAb 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.
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