Physics – Quantum Physics
Scientific paper
2007-04-26
The Journal of Chemical Physics, 127, 084104, (2007)
Physics
Quantum Physics
24 pages, 3 figures. Submitted to J. Phys. B
Scientific paper
10.1063/1.2771173
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.
Harabati Celal
Kay Kenneth G.
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