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Related Concept Videos

The Quantum-Mechanical Model of an Atom02:45

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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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A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
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The Energies of Atomic Orbitals03:21

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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sp3d and sp3d 2 Hybridization
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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
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Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing.

Umberto Raucci1,2,3, Hayley Weir1,2, Sukolsak Sakshuwong4

  • 1Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California, USA.

Annual Review of Physical Chemistry
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Summary
This summary is machine-generated.

Accessible quantum chemistry platforms are emerging, leveraging cloud computing, AI, and extended reality to democratize molecular property predictions for researchers and educators. These tools simplify complex calculations, making advanced computational chemistry available to a broader audience.

Keywords:
chemical structure recognitioncloud computingextended realitygraphical processing unitsinteractive quantum chemistrynatural user interfaces

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Chemical informatics

Background:

  • Modern quantum chemistry algorithms accurately predict molecular properties vital for chemical research and education.
  • Current computational chemistry methods demand specialized expertise, programming skills, and significant hardware resources, limiting accessibility.
  • There is a growing need for user-friendly platforms to bridge the gap between advanced computational capabilities and the wider chemistry community.

Purpose of the Study:

  • To review methods for eliminating barriers in performing quantum chemistry calculations.
  • To outline the components necessary for creating real-time, accessible quantum chemistry platforms.
  • To highlight applications of these integrated platforms for chemical property computation and visualization.

Main Methods:

  • Utilizing cloud-based quantum chemistry accelerated by graphical processing units (GPUs).
  • Implementing artificial intelligence (AI) for intuitive, natural molecule input.
  • Integrating extended reality (XR) for immersive visualization of chemical data.
  • Combining these technologies into interactive platforms.

Main Results:

  • Development of accessible platforms for real-time quantum chemistry computations.
  • Demonstration of AI-driven natural molecule input methods.
  • Showcasing XR for visualizing molecular orbitals, spectra, and 3D structures.
  • Enabling interactive exploration of chemical properties.

Conclusions:

  • Cutting-edge technologies can democratize access to advanced quantum chemistry.
  • Integrated platforms offer powerful, interactive tools for chemical research and education.
  • Future applications will enhance the understanding and application of molecular properties.