New Medium - Size Basis Sets for Rare - Gas Atoms

• Autorzy: Makarewicz J.
• Języki publikacji: EN

Abstrakty

EN

New medium-size basis sets are constructed for rare-gas (Rg) atoms and tested on their dimers Rg2. The main part of the these bases contains the standard aug-cc-pVTZ basis set modified and extended by the g- and h-polarization functions. Their optimization allows accurate calculations of the dispersion interaction without the involvement of the bond functions. A new convenient analytical potential function is invented to fit accurately the interaction energy. The potentials derived for Rg dimers predict the vibrational transition energies and rotational constants to accuracy of 1%.

Słowa kluczowe

EN

ab initio calculations; basis sets; interaction energy; optimized polarization functions; rare gas clusters; spectroscopic parameters

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2012
• Tom: Vol. 18, No. 2
• Strony: XX--XX
• Opis fizyczny: Bibliogr. 22 poz., tab.

Twórcy

autor

Makarewicz J.

• Faculty of Chemistry, Adam Mickiewicz University Grunwaldzka 6, 60-780 Poznań, Poland,

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