A new model of electronic confinement in atoms and molecules is presented. This is based on the electronic flux J which is assumed to vanish on some no- tional bounding surface of arbitrary shape. J is necessarily calculated using an approximate wave-function, whose parameters are chosen to satisfy the required surface conditions. This model embraces the results of all previous calculations for which the wave-functions or their derivatives vanish on conveniently-shaped surfaces, but now extends the theory to more general surfaces. Examples in- clude one-centre hydrogen-like atoms, the valence state of Li and the two centre molecular systems H2+ and HeH++
We introduce a new method for calculating the broadening of atomic levels as a function of the atom'...
The problem of a particle confined in a spherical cavity is studied with the Dirac equation. A hard ...
The influence of the spatial confinement on the electronic and vibrational contributions to longitud...
A model for describing the ground and excited states of a hydrogen atom (or amolecule) confined to a...
In this thesis, we investigate physical properties of various atomic systems such as hydrogen, heli...
Texto completo: acesso restrito. p. 645–650A configuration interaction (CI) model to treat confined ...
[[abstract]]The quantum states of a hydrogen atom (or hydrogen-like ion) located in a closed or open...
The first-principles calculations of potential-energy surfaces were performed for excited states in ...
Quantum confinement of two-dimensional surface electronic states has been explored as a way for cont...
The energy eigenfunctions of a confined hydrogen atom have a simple coalescence property near the ce...
We have analysed the properties of a hydrogen atom at the focus of a confining, prolate ellipsoid. T...
Recent applications of one-electron equations for embedded electron density introduced originally fo...
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantu...
A simple description of the spectrum of confined hydrogen atom is obtained in terms of an scheme inv...
For an idealized one-dimensional crystal it is possible to have energy levels whose wave functions a...
We introduce a new method for calculating the broadening of atomic levels as a function of the atom'...
The problem of a particle confined in a spherical cavity is studied with the Dirac equation. A hard ...
The influence of the spatial confinement on the electronic and vibrational contributions to longitud...
A model for describing the ground and excited states of a hydrogen atom (or amolecule) confined to a...
In this thesis, we investigate physical properties of various atomic systems such as hydrogen, heli...
Texto completo: acesso restrito. p. 645–650A configuration interaction (CI) model to treat confined ...
[[abstract]]The quantum states of a hydrogen atom (or hydrogen-like ion) located in a closed or open...
The first-principles calculations of potential-energy surfaces were performed for excited states in ...
Quantum confinement of two-dimensional surface electronic states has been explored as a way for cont...
The energy eigenfunctions of a confined hydrogen atom have a simple coalescence property near the ce...
We have analysed the properties of a hydrogen atom at the focus of a confining, prolate ellipsoid. T...
Recent applications of one-electron equations for embedded electron density introduced originally fo...
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantu...
A simple description of the spectrum of confined hydrogen atom is obtained in terms of an scheme inv...
For an idealized one-dimensional crystal it is possible to have energy levels whose wave functions a...
We introduce a new method for calculating the broadening of atomic levels as a function of the atom'...
The problem of a particle confined in a spherical cavity is studied with the Dirac equation. A hard ...
The influence of the spatial confinement on the electronic and vibrational contributions to longitud...