Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 2, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4731696
Keywords
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Funding
- ETH Fellowship
- Swiss National Fund (SNF)
- Hungarian Scientific Research Fund (OTKA) [NK83583]
- European Union
- European Social Fund [TAMOP-4.2.1/B-09/1/KMR-2010-0003]
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We elaborate on the theory for the variational solution of the Schrodinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schrodinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational(vibrational-) electronic states of H-2(+) and H-2, three bound states of the positronium molecule, Ps(2), and the ground and two excited states of the Li-7 atom. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4731696]
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