Variational calculations on H2+ 4 using exponentially correlated Gaussian wave functions

• Autorzy: Bachorz R. , Komasa J.
• Języki publikacji: EN

Abstrakty

EN

The method of exponentially correlated Gaussian (ECG) wave functions is extended to the case of multicenter molecular systems with nuclei arranged in a 3-dimensional space. A particular case of a four-center two-electron system, H 2+ 4, is studied by means of the variational approach. The energies reported in this work are the most accurate available to date.

Słowa kluczowe

EN

exponentially correlated Gaussians (ECG); Gaussian geminals; variational optimization; H2+ 4 ion

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2005
• Tom: Vol. 11, nr 1
• Strony: 5--9
• Opis fizyczny: Bibliogr. 19 poz., rys.

Twórcy

autor

Bachorz R.

• Quantum Chemistry Group, Department of Chemistry, Adam Mickiewicz University Grunwaldzka 6, 60-780 Poznań, Poland

autor

Komasa J.

• Quantum Chemistry Group, Department of Chemistry, Adam Mickiewicz University Grunwaldzka 6, 60-780 Poznań, Poland

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