Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions
Loading...
Date
2009
Authors
Sharkey, Keeper L.
Pavanello, Michele
Bubin, Sergiy
Adamowicz, Ludwik
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated
Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron
have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously
separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach
was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states
and to determine the finite-nuclear-mass corrections for these states
Description
Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Hamiltonian matrix elements
Citation
Keeper L. Sharkey, Michele Pavanello, Sergiy Bubin, Ludwik Adamowicz; 2009; Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions; PHYSICAL REVIEW A