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Related Concept Videos

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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. Schrödinger...
Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
The Uncertainty Principle04:08

The Uncertainty Principle

Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He mathematically...
Estimation of the Physical Quantities01:05

Estimation of the Physical Quantities

On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For example, the mass of helium...

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Related Experiment Video

Updated: Jul 12, 2026

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

Quantum mechanical calculations to chemical accuracy.

C W Bauschlicher, S R Langhoff

    Science (New York, N.Y.)
    |October 18, 1991
    PubMed
    Summary

    Full configuration-interaction (FCI) calculations provide a benchmark for theoretical methods in computational chemistry. Advances in computing and algorithms allow for systematic studies of basis set convergence in electron correlation calculations.

    Area of Science:

    • Computational Chemistry
    • Quantum Mechanics
    • Theoretical Chemistry

    Background:

    • Full configuration-interaction (FCI) calculations serve as an unambiguous standard for evaluating theoretical methods.
    • Electron correlation is crucial for accurate molecular structure calculations.

    Purpose of the Study:

    • To discuss advances in computational techniques for quantum mechanical calculations.
    • To illustrate the accuracy of current methods using chemical problem examples.

    Main Methods:

    • Full configuration-interaction (FCI) calculations.
    • Improvements in program vectorization, computer technology, and algorithms.
    • Systematic studies of atomic orbital (one-particle) basis set convergence.

    Main Results:

    More Related Videos

    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
    10:52

    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

    Published on: April 12, 2019

    Related Experiment Videos

    Last Updated: Jul 12, 2026

    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

    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
    10:52

    Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

    Published on: April 12, 2019

    • FCI calculations establish a benchmark for theoretical accuracy.
    • Advances enable systematic studies of basis set effects on electron correlation.
    • Current quantum mechanical techniques demonstrate high accuracy in solving chemical problems.

    Conclusions:

    • Modern computational chemistry methods, validated by FCI, are highly accurate.
    • Basis set convergence can be systematically studied due to technological advancements.
    • Accurate quantum mechanical calculations are powerful tools for chemical problem-solving.