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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Atomic Nuclei: Magnetic Resonance01:05

Atomic Nuclei: Magnetic Resonance

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The number of nuclear spins aligned in the lower energy state is slightly greater than those in the higher energy state. In the presence of an external magnetic field, as the spins precess at the Larmor frequency, the excess population results in a net magnetization oriented along the z axis. When a pulse or a short burst of radio waves at the Larmor frequency is applied along the x axis, the coupling of frequencies causes resonance and flips the nuclear spins of the excess population from the...
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Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

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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.
Spin decoupling is usually achieved by...
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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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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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Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

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Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
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Atomic Nuclei: Nuclear Relaxation Processes01:23

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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Related Experiment Video

Updated: Oct 29, 2025

Resonance Fluorescence of an InGaAs Quantum Dot in a Planar Cavity Using Orthogonal Excitation and Detection
12:57

Resonance Fluorescence of an InGaAs Quantum Dot in a Planar Cavity Using Orthogonal Excitation and Detection

Published on: October 13, 2017

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Quantum computing for atomic and molecular resonances.

Teng Bian1, Sabre Kais1

  • 1Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA; Department of Physics and Astronomy, Purdue University, West Lafayette, Indiana 47907, USA; and Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA.

The Journal of Chemical Physics
|July 9, 2021
PubMed
Summary
This summary is machine-generated.

This study introduces a quantum computing approach to simulate molecular resonances using complex scaling. The method accurately calculates resonance positions and lifetimes, verified on quantum hardware for the H2- molecule.

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Area of Science:

  • Quantum Computing
  • Theoretical Chemistry
  • Computational Physics

Background:

  • Molecular resonances are crucial for understanding chemical reaction dynamics and spectroscopy.
  • The complex-scaling method provides a framework for calculating these resonances within the Born-Oppenheimer approximation.
  • Simulating complex molecular systems on quantum computers remains a significant challenge.

Purpose of the Study:

  • To develop and demonstrate a quantum computing technique for simulating molecular resonances.
  • To adapt the complex-scaling method for implementation on quantum algorithms.
  • To validate the proposed method by simulating resonances of the H2- molecule.

Main Methods:

  • Transformation of the complex-scaled molecular Hamiltonian to second quantization.
  • Application of the Jordan-Wigner transformation to map the Hamiltonian to the qubit space.
  • Utilizing a direct measurement method to extract complex eigenvalues (resonance positions and lifetimes).

Main Results:

  • Successful simulation of pre-dissociating resonances using a one-dimensional model potential.
  • Accurate calculation of molecular resonances for the H2- molecule.
  • Experimental verification of the proposed quantum simulation techniques on IBM quantum computers and simulators.

Conclusions:

  • The developed quantum computing techniques effectively simulate molecular resonances.
  • This approach offers a promising avenue for studying complex molecular phenomena on quantum hardware.
  • The direct measurement method is a viable strategy for obtaining resonance properties in quantum simulations.