Non-Born–Oppenheimer calculations of atoms and molecules
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Date
2003
Authors
Cafiero, Mauricio
Bubin, Sergiy
Adamowicz, Ludwik
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Abstract
We review a recent development in high-accuracy non-Born–Oppenheimer calculations of atomic and
molecular systems in a basis of explicitly correlated Gaussian functions. Much of the recent progress in this area
is due to the derivation and implementation of analytical gradients of the energy functional with respect to
variational linear and non-linear parameters of the basis functions. This method has been used to obtain atomic
and molecular ground and excited state energies and the corresponding wave functions with accuracy that
exceeds previous calculations. Further, we have performed the first calculations of non-linear electrical
properties of molecules without the Born–Oppenheimer approximation for systems with more than one
electron. The results for the dipole moments of such systems as HD and LiH agree very well with experiment.
After reviewing our non-Born–Oppenheimer results we will discuss ways this method can be extended to deal
with larger molecular systems with and without an external perturbation
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Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Non-Born–Oppenheimer calculations, atomic and molecular system
Citation
Mauricio Cafiero, Sergiy Bubin, Ludwik Adamowicz; 2003; Non-Born–Oppenheimer calculations of atoms and molecules; Physical Chemistry Chemical Physics