Ekponentially correlated gaussian functions in yariational calculations. the EF 1sigma+g state of hydrogen molecule

• Autorzy: Komasa J. , Cencek W.
• Języki publikacji: EN

Abstrakty

EN

The Born-Oppenheimer (BO) potential energy curve, the adiabatic and the relativistic corrections for the EF state of the hydrogen molecule are calculated for the internuclear distances ranging from 0.01 to 20 bohr. 600-term variational expansions of exponentially correlated Gaussian (ECG) functions are used. The BO energies and the adiabatic corrections are more accurate than previously reported and the relativistic calculations confirm existing literature values.

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2003
• Tom: Vol. 9, nr 1-2
• Strony: 79--92
• Opis fizyczny: Bibliogr. 30 poz., tab., wykr.

Twórcy

autor

Komasa J.

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

autor

Cencek W.

• Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA

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