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The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules


Maksić, Zvonimir B.; Smith, David M.; Barić, Danijela
The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules // Chemical physics, 269 (2001), 1/3; 11-28 doi:10.1016/S0301-0104(01)00367-6 (međunarodna recenzija, članak, znanstveni)


Naslov
The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules

Autori
Maksić, Zvonimir B. ; Smith, David M. ; Barić, Danijela

Izvornik
Chemical physics (0009-2614) 269 (2001), 1/3; 11-28

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
2nd-order perturbation-theory; aromaticity; atoms; row

Sažetak
We have shown that the pi-electron correlation energy of planar chain and branched polyenes containing various heteroatoms follows simple additivity rules. It is a multilinear function of a number of atoms of each element entering into a given compound. The same holds for the nondynamical E(ND)^pi and dynamical E(D)^pi components of the total correlation energy. It is found that the former is insensitive to the quality of the employed basis set. In contrast, the dynamical correlation is strongly dependent on the intricacy of utilized basis sets. These findings are rationalized by taking into account a difference in their definitions, the different nature of E(ND)^pi and E(D)^pi correlation energies, and the way of their calculation. An extension of the completely active subspace considerably changes E(ND)^pi and E(D)^pi values and to some extent introduces changes in the total pi-electron correlation. However, the additivity rule persistently holds, indicating that it is a robust property. Finally, it is shown that the E(ND)^pi energy can serve as a good indicator of the intrinsic anti/aromaticity of cyclic compounds.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
00980803

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Uključenost u ostale bibliografske baze podataka:


  • CA Search (Chemical Abstracts)


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