Abstract
In the present contribution we study the influence of spatial restriction on the two-photon dipole transitions between the X1Σ+ and A1Σ+ states of lithium hydride. The bond-length dependence of the two-photon absorption strength is also analyzed for the first time in the literature. The highly accurate multiconfiguration self-consistent field (MCSCF) method and response theory are used to characterize the electronic structure of the studied molecule. In order to render the effect of orbital compression we apply a two-dimensional harmonic oscillator potential, mimicking the topology of cylindrical confining environments (e.g. carbon nanotubes, quantum wires). Among others, the obtained results provide evidence that at large internuclear distances the TPA response of lithium hydride may be significantly enhanced and this effect is much more pronounced upon embedding of the LiH molecule in an external confining potential. To understand the origin of the observed variation in the two-photon absorption response a two-level approximation is employed.
Highlights
Studies concerning the spatial confinement phenomenon and its influence on the variety of physical and chemical properties of quantum objects have been attracting increasing research attention
In order to gain a fundamental understanding of various aspects of multiphoton absorption in the presence of spatial confinement, in this article we provide a comprehensive theoretical description of the confinementinduced changes in the two-photon dipole transitions between the X1S+ and A1S+ states of the LiH molecule using high-level electron correlation treatments and response theory
The influence of the spatial restriction on the one- and twophoton dipole transitions between the X1S+ and A1S+ states of the LiH molecule was studied by applying a two-dimensional harmonic oscillator (HO) potential
Summary
Studies concerning the spatial confinement phenomenon and its influence on the variety of physical and chemical properties of quantum objects have been attracting increasing research attention. This has been triggered by great advances in nanotechnology as well as the rapid development of chemical synthesis methods, in supramolecular chemistry. For a recent review on the subject, see for example ref. 8 and 27–30
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