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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
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Hydrocarbons such as alkanes, alkenes, and alkynes show characteristic C–H stretching absorption bands. These IR stretching frequencies depend on the hybridization of the involved carbon atom and can be explained in terms of the s character of each hybridized atomic orbital.
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Time-dependentab initioapproaches for high-harmonic generation spectroscopy.

Emanuele Coccia1, Eleonora Luppi2,3

  • 1Dipartimento di Scienze Chimiche e Farmaceutiche, University of Trieste, via Giorgieri 1, 34127 Trieste, Italy.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|November 3, 2021
PubMed
Summary
This summary is machine-generated.

High-harmonic generation (HHG) spectroscopy reveals electronic structure and dynamics. Recent advances use ab initio time-dependent methods to model complex quantum effects in atoms, molecules, and solids.

Keywords:
nonlinear optical processquantum chemistryreal-time propagation

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Area of Science:

  • Quantum Optics
  • Attosecond Science
  • Computational Physics

Background:

  • High-harmonic generation (HHG) produces ultrashort XUV pulses for ultrafast spectroscopy.
  • HHG signals encode target electronic structure and dynamics, including electron correlation and quantum interference.
  • Traditional models often simplify electronic wavefunctions, neglecting crucial quantum effects.

Purpose of the Study:

  • To review recent advances in modeling high-harmonic generation (HHG).
  • To focus on ab initio time-dependent approaches for simulating HHG.
  • To explore applications in atomic, molecular, and solid-state systems.

Main Methods:

  • Utilizing ab initio time-dependent methods, including the time-dependent Schrödinger equation.
  • Employing various theoretical levels to describe electronic structure under intense fields.
  • Investigating different ionization and basis set approaches for accurate simulations.

Main Results:

  • Ab initio methods accurately capture electron correlation, quantum interference, and Rydberg states in HHG.
  • Detailed insights into ionization and recombination dynamics are obtained.
  • The review covers applications in gas-phase and solid-state systems.

Conclusions:

  • Ab initio time-dependent approaches are crucial for interpreting complex HHG phenomena.
  • These methods provide a deeper understanding of electronic structure and dynamics.
  • Future developments will expand the scope and accuracy of HHG modeling.