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- Title
Influence of electronic correlation in monoelectronic density in p-space.
- Authors
Miguel, Beatriz; García de la Vega, José M.
- Abstract
The radial molecular monoelectronic density and their orbital contributions have been calculated in the momentum space. For these purposes, densities for the ground state of several atoms and molecules, using a cc-pVTZ basis set at HF level, as well as some post-HF and DFT methods are computed. The difference between the radial monoelectronic density computed with each method and that using the HF wave function is used as a tool to study the influence of the electronic correlation in the momentum space. Densities obtained with post HF calculations show a similar behavior around p = 1.0 and 2.0, that are different from the DFT results. Radial momentum densities (p-densities) are more influenced by the electronic correlation than the exchange part of the DFT methods. CISD p-density is more affected than DFT p-density when the intermolecular distance increases. An analysis of the powers of moments calculated with different methods has been carried out.
- Subjects
GENERALIZED spaces; MOMENTUM wave function; WAVE functions; WAVE mechanics; DENSITY functionals; DENSITY
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, Vol 118, Issue 3, p723
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-007-0354-y