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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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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.
According to Hooke's law, the vibrational frequency is directly proportional to...
2.5K
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.
55.8K
Quantum Numbers02:43

Quantum Numbers

48.2K
It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
48.2K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
27.3K
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
4.1K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

1.2K
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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Related Experiment Video

Updated: Dec 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Hardware efficient quantum algorithms for vibrational structure calculations.

Pauline J Ollitrault1,2, Alberto Baiardi2, Markus Reiher2

  • 1IBM Quantum , IBM Research - Zurich , Säumerstrasse 4 , 8803 Rüschlikon , Switzerland .

Chemical Science
|September 3, 2020
PubMed
Summary
This summary is machine-generated.

We developed a quantum computing framework to calculate molecular vibrational energies. This method is efficient for near-term quantum devices, offering a good balance of accuracy and computational cost.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum physics

Background:

  • Calculating molecular vibrational energies is crucial for understanding chemical reactions and molecular properties.
  • Current classical methods face scalability challenges for complex systems.
  • Near-term quantum devices offer potential for solving computationally intensive problems in chemistry.

Purpose of the Study:

  • To introduce a quantum computing framework for calculating ground and excited state energies of bosonic systems.
  • To apply this framework to molecular vibrational anharmonic Hamiltonians.
  • To assess the feasibility and performance of the framework on near-term quantum hardware.

Main Methods:

  • Developed a framework supporting generic reference modal bases and Hamiltonian representations.
  • Tested wavefunction parametrizations using heuristic circuits and the bosonic Unitary Coupled Cluster Ansatz.
  • Defined and implemented a novel compact heuristic circuit for quantum encoding.
  • Evaluated quantum hardware requirements (qubits, circuit depth) and compared with classical algorithms.

Main Results:

  • The proposed framework is suitable for near-term quantum devices.
  • A novel compact heuristic circuit offers a favorable trade-off between circuit depth, optimization cost, and accuracy.
  • The study provides an evaluation of resource requirements for quantum vibrational energy calculations.
  • Performance was benchmarked against state-of-the-art classical vibrational structure algorithms for small molecules.

Conclusions:

  • The developed quantum framework shows promise for accurate and efficient calculation of molecular vibrational energies.
  • The novel heuristic circuit is a key component for practical implementation on current quantum hardware.
  • This work lays the groundwork for utilizing quantum computation in vibrational structure analysis.