Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations
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Date
2006
Authors
Kedziera, Dariusz
Stanke, Monika
Bubin, Sergiy
Barysz, Maria
Adamowicz, Ludwik
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Abstract
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 approximation regarding separability of the electronic and nuclear motions
in molecular systems. The corrections are determined using the first order perturbation theory and
are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly
correlated Gaussian functions with premultipliers in the form of even powers of the internuclear
distance. As a numerical example we used calculations of the transition energies for pure vibrational
states of the HD+ ion
Description
Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, non-Born-Oppenheimer variational calculations
Citation
Dariusz Kedziera, Monika Stanke, Sergiy Bubin, Maria Barysz, Ludwik Adamowicz; 2006; Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations; THE JOURNAL OF CHEMICAL PHYSICS