Exponentially correlated Gaussian functions in variational calculations. The EF singlet-Sigma-g-+ state of hydrogen molecule

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Date

2004

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scientific Publishers OWN

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Abstract

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.

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hydrogen molecule, explicitly correlated Gaussians, EF state, adiabatic correction, direct perturbation theory, relativistic corrections

Citation

Computational Methods in Science and Technology vol. 9, 2003, pp. 79-92

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1505-0602

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Uniwersytet im. Adama Mickiewicza w Poznaniu
Biblioteka Uniwersytetu im. Adama Mickiewicza w Poznaniu
Ministerstwo Nauki i Szkolnictwa Wyższego