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On the stability of H4 in C 3 v symmetry

1987; American Institute of Physics; Volume: 86; Issue: 10 Linguagem: Inglês

10.1063/1.452519

1520-9032

John A. Montgomery, H. H. Michels,

Molecular Spectroscopy and Structure

The electronic structure of H4 in C3v symmetry has been studied by ab initio calculations. The ground state energy minimum found in these calculations is shown by vibrational analysis to be a saddle point rather than a stable bound state. The path of steepest descent from the C3v saddle point is found to lead monotonically to dissociation into two H2 molecules.