Semiclassical initial value calculations of the collinear helium atom

C. Harabati, K. G. Kay

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Abstract

Semiclassical calculations using the Herman-Kluk initial value treatment are performed to determine energy eigenvalues of bound and resonance states of the collinear helium atom. Both the eZe configuration (where the classical motion is fully chaotic) and the Zee configuration (where the classical dynamics is nearly integrable) are treated. The classical motion is regularized to remove singularities that occur when the electrons collide with the nucleus. Very good agreement is obtained with quantum energies for bound and resonance states calculated by the complex rotation method.

Original languageEnglish
Article number084104
JournalJournal of Chemical Physics
Volume127
Issue number8
DOIs
StatePublished - 2007

Bibliographical note

Funding Information:
The authors thank Dr. Gregor Tanner and Dr. Nenad Simonović for useful discussions. This work was funded by the Israel Science Foundation.

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