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Atomic and Molecular Applications of the Multireference Coupled-Cluster Method

  • Uzi Kaldor
Part of the Lecture Notes in Chemistry book series (LNC, volume 52)

Abstract

The application of the open-shell coupled-cluster method to the evaluation of electronic transition energies in atomic and molecular systems is described. Examples are given for ionization potentials, electron affinities, and excitation energies. The problem of model (P) space structure and intruder states is discussed, with the 2p2(1S) state of Be as an example. Potential functions for Li2 and Na2 excited states are presented as examples for applications requiring incomplete model spaces. The path for the protonation/deprotonation reaction \({\text{NH}}_3 + {\text{H}}^ + \rightleftarrows {\text{NH}}_4^ +\) is calculated.

Keywords

Ionization Potential Model Space Electron Affinity Excitation Amplitude Alkali Atom 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1989

Authors and Affiliations

  • Uzi Kaldor
    • 1
  1. 1.School of ChemistryTel Aviv UniversityTel AvivIsrael

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