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Dimitrios Skouteris and Antonio Laganà Electronuclear multiconfiguration time-dependent hartree calculations on the confined H atom with mobile electron and nucleus International Journal of Quantum Chemistry 113

Version of Record online: 24 JUL 2012 | DOI: 10.1002/qua.24295

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The energy levels of the free hydrogen atom can be calculated analytically from the Schrödinger equation. But how do these levels change if the H atom is confined in a spherical cavity? Here a multi-configuration time-dependent Hartree algorithm is used to treat this six-dimensional problem and obtain a picture of the confined H atom energy levels. At high energies, the energy levels diverge and thus a calculation of the partition function of the H atom becomes tractable.

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