Title of article
Sensitivity of the geometric phase effect to resonances, the potential energy surface, the partial wave sum, and the energy
Author/Authors
Kuppermann، نويسنده , , Aron and Wu، نويسنده , , Y.-S.Mark، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
10
From page
537
To page
546
Abstract
It has recently been argued that the geometric phase (GP) effect is not important for the differential cross-sections (DCSs) of the H+D2 reaction at Etot=1.481 eV, in sharp contrast with previous calculations. It is shown here that this argument is based on an invalid extrapolation from partial wave sums truncated at Jmax=5 to converged results. It is also shown that the GP effect is strongly affected by resonances, whose characteristics are very sensitive to the potential energy surface (PES). Finally, it is argued that reliable theoretical predictions and identifications of experimental resonances require that converged GP calculations be performed with sufficiently accurate PESs.
Journal title
Chemical Physics Letters
Serial Year
2001
Journal title
Chemical Physics Letters
Record number
1778721
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