Two-photon absorption of the spatially confined LiH molecule

Literature Information

Publication Date 2017-02-15
DOI 10.1039/C6CP07368A
Impact Factor 3.676
Authors

Justyna Kozłowska, Marta Chołuj, Robert Zaleśny, Wojciech Bartkowiak


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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