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Morse basis expansion applied to diatomic molecules
(Elsevier B.V., 2012-02-20)
This work explores the use of the eigenfunctions of the Morse potential with a infinite barrier at long range to solve the radial Schrodinger equation for diatomic molecules. Analytical formulas are obtained for the kinetic ...
Interferences and asymmetries in laser-assisted photoionization of diatomic molecules
(American Physical Society, 2014-11)
Several kinds of interference effects in laser-assisted photoionization of H2+ molecular targets are theoretically investigated by means of a Coulomb-Volkov model. The photoelectron angular distributions in the single-photon ...
Calculation of the maximun number of vibrational and rotational energy states for diatomic molecules
(Revista Mexicana de Física, 2012)
A tunable mechanism to control photo-dissociation with invariant tori with variable energies
(2018-01-15)
In this work, we investigate the classical dynamics of a polar diatomic molecule under the action of a space and time-dependent laser field. In the absence of laser fields, the phase space consists of a bound and an unbound ...
Nuclear Fukui functions from nonintegral electron number calculations
(2007)
Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
(American Institute of Physics, 2019-05)
We show here results of four-component calculations of NMR σ for atoms with 10 ≤ Z ≤ 86 and their ions, within the polarization propagator formalism at its random phase level of pproach, and the first estimation of QED ...
Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms
(2007)
Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos ...
Quantum entanglement and the dissociation process of diatomic molecules
(IOP Publishing, 2011-09)
In this work, we investigate quantum entanglement-related aspects of the dissociation process of some selected, representative homo- and heteronuclear diatomic molecules. This study is based upon high-quality ab initio ...