A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems |
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Authors: | Kaprálová-Zd'ánská Petra R Hanák Filip Lazebnícek Jan |
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Institution: | J Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague 8, Czech Republic. petra.kapralova@jh-inst.cas.cz |
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Abstract: | A new quasiclassical method for quantum autocorrelation functions based on the semiclassical limit in Wigner phase space has been derived. Unlike the existing quasiclassical method, the new method enables long-time simulations, thus making it possible to locate quantum spectral lines very precisely. The new method has been tested for a one-dimensional anharmonic oscillator fitted to the H(2) molecule and for a six-dimensional calculation of the Ar(2)I van der Waals cluster in adiabatic approximation. The obtained results compare well with the benchmark quantum-mechanical calculations and are also roughly comparable to the experimental Ar(2)I(-) zero-kinetic-energy photoelectron spectrum, which is available in the literature. |
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