A study of complex scaling transformation using the Wigner representation of wavefunctions.

J Chem Phys

J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Prague 8, Czech Republic.

Published: May 2011

The complex scaling operator exp(-θ ̂x̂p/ℏ), being a foundation of the complex scaling method for resonances, is studied in the Wigner phase-space representation. It is shown that the complex scaling operator behaves similarly to the squeezing operator, rotating and amplifying Wigner quasi-probability distributions of the respective wavefunctions. It is disclosed that the distorting effect of the complex scaling transformation is correlated with increased numerical errors of computed resonance energies and widths. The behavior of the numerical error is demonstrated for a computation of CO(2+) vibronic resonances.

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http://dx.doi.org/10.1063/1.3583816DOI Listing

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