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Title: Exponentially correlated Gaussian functions in variational calculations. The EF singlet-Sigma-g-+ state of hydrogen molecule
Authors: Komasa, Jacek
Cencek, Wojciech
Keywords: hydrogen molecule
explicitly correlated Gaussians
EF state
adiabatic correction
direct perturbation theory
relativistic corrections
Issue Date: 2004
Publisher: scientific Publishers OWN
Citation: Computational Methods in Science and Technology vol. 9, 2003, pp. 79-92
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.
ISSN: 1505-0602
Appears in Collections:Artykuły naukowe (WCh)

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