TITLE

Perturbation theory for electronic excited states: The low lying Rydberg states of water

AUTHOR(S)
Warken, Markus
PUB. DATE
October 1995
SOURCE
Journal of Chemical Physics;10/1/1995, Vol. 103 Issue 13, p5554
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The recently developed Λ-transformed perturbation theory offers a rigorous solution of the intruder state problem and can thus be employed for systematic construction of convergent perturbation series. The method is applied to the vertical excitation energies of the low lying Rydberg states of the water molecule and compared to results obtained by standard techniques for the calculation of excited electronic states. The values calculated by Λ-transformed perturbation theory are found to be of about the same quality as the best theoretical results available. It is shown that for practical applications the computational effort for a Λ-transformed perturbation series is only slightly greater than the cost for the original series. © 1995 American Institute of Physics.
ACCESSION #
7647517

 

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