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Browsing by Author "Kedziera, Dariusz"

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Accuracy limits on the description of the lowest S excitation in the Li atom using explicitly correlated Gaussian basis functions

Stanke, Monika; Komasa, Jacek; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik (2008)

We have performed very accurate quantum-mechanical calculations for the two lowest S states of the lithium atom in order to determine the transition energy. In the nonrelativistic part of the calculations performed ...
Convergence of Experiment and Theory on the Pure Vibrational Spectrum of HeH

Stanke, Monika; Kedziera, Dariusz; Molski, Marcin; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik (2006)

Very accurate quantum mechanical calculations of the pure vibrational spectrum of the HeH molecular ion are reported and compared with newly obtained pure vibrational transitions extracted from the available experimental ...
Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations

Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik (2006)

The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer BO ...
Electron affinity of 7Li calculated with the inclusion of nuclear motion and relativistic corrections

Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik (2007)

Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of 7Li and 7Li−. The nuclear motion has been explicitly included in the calculations i.e., ...
Lowest Excitation Energy of 9Be

Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik (2007)

Variational calculations employing explicitly correlated Gaussian functions and explicitly including the nuclear motion [i.e., without assuming the Born-Oppenheimer (BO) approximation] have been performed to determine ...
Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H2

Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik (2008)

We report the derivation of the orbit-orbit relativistic correction for calculating pure vibrational states of diatomic molecular systems with electrons within the framework that does not assume the Born-Oppenheimer ...