Abstract
The electronic structure of the lithium molecule confined by an anisotropic harmonic oscillator potential has been studied for different confinement strength ω by using the quantum chemical configuration interaction (CI) method employing a quantum chemical standard Cartesian Gaussian basis set supplemented by a Cartesian anisotropic Gaussian basis set and a multi-reference CI wavefunction. Potential energy curves of the electronic ground state and of the three lowest excited electronic 1Σ+g states are displayed for selected confinement parameters. Several avoided crossings are observed as a result of the confinement. Their position depends on the strength of the confinement parameters and may, in general, open new pathways for chemical reactions of confined quantum systems. Electron density distributions are displayed for selected electronic states and bond distances of the unconfined and the confined lithium molecule. The electron density of the confined lithium molecule is significantly squeezed compared to that of the unconfined molecule.
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