ISSN:
1432-2234
Keywords:
Configuration interaction
;
Localized hole states
;
Cu2 + ion
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A simple formalism is developed to describe by means of a symmetry-adapted wavefunction the localized hole states which may arise in symmetric systems. A short CI expansion is generated in a systematic way from the delocalized molecular orbitals of the SCF ground state. For the 3dσu hole state of the Cu2 + ion, the symmetry adapted and the broken symmetry solutions approximately correspond to the same energy at that level of CI.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00550416
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