Stabilization calculations of resonance energies for the coplanar reactions H+FH and H+H2
1986; American Institute of Physics; Volume: 84; Issue: 1 Linguagem: Inglês
10.1063/1.450169
ISSN1520-9032
AutoresJack G. Lauderdale, Donald G. Truhlar,
Tópico(s)Molecular Spectroscopy and Structure
ResumoWe propose that the second moments of a generalized radius be used as a criterion to select the ‘‘best’’ resonance wave function and energy from a series of stabilization calculations performed as a function of a real scale parameter. The method is tested for the collinear H+FH → HF+H reaction and the coplanar H+H2 → H2+H reaction and is then used to predict 12 resonance energies for the coplanar H+FH → HF+H reaction. All calculations are performed on model potential energy surfaces to allow for comparison with previous related theoretical studies.
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