Nonlinear population analysis from geminal expansion of pair densities
The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still...
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1995
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v54_n2_p99_Ponec http://hdl.handle.net/20.500.12110/paper_00207608_v54_n2_p99_Ponec |
| Aporte de: |
| Sumario: | The nonlinear population analysis of pair densities introduced by one of us (R. B.) is reformulated using the geminal expansion of pair densities. The pair density in the geminal basis is idempotent and allows one to describe the bonding patterns as singlet‐and tripletlike contributions while still conserving the statistical nature of the original formalism. The new approach is applied to the analysis of pair densities derived from semiempirical MNDO calculations. The resulting values of pair populations of several simple molecules are discussed. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc. |
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