Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.3K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.3K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.0K
Overview of Molecular Orbital Theory
32.0K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.3K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.1K
Molecular Orbital Energy Diagrams
19.1K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.0K
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...
47.0K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.5K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.5K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

New Ab Initio Potential Energy Surface and Quantum Product-State Resolved Reaction Dynamics Investigation for the H + F<sub>2</sub> Reaction.

The journal of physical chemistry. A·2025
Same author

Coordinate Problem Cracking by Using Only the Reactant Jacobi Coordinates: A New Quantum Wave Packet Method for Product State-Resolved Reactive Scattering Calculations.

Journal of chemical theory and computation·2025
Same author

Reaction Path-Resolved Quantum Transition State Framework Using Hyperspherical (APH) Coordinates: The Geometric Phase Effects in the H + H<sub>2</sub> Reaction.

The journal of physical chemistry. A·2025
Same author

The Interaction-Asymptotic Region Decomposition Method in Jacobi Coordinates: Triatomic Reactive Scatterings.

The journal of physical chemistry. A·2024
Same author

An improved method for reactive scatterings in ultra-cold conditions using the time-dependent approach.

Physical chemistry chemical physics : PCCP·2024
Same author

Unveiling Ultrafast-Weak-Field Coherent Control of Indirect Dissociation Reactions.

The journal of physical chemistry letters·2024

Related Experiment Video

Updated: Jun 24, 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

8.2K

Higher-Order Split Operator Schemes for Solving Tetratomic Reactions Using the Time-Dependent Wave Packet Method.

Hailin Zhao1, Zhigang Sun1

  • 1Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P.R. China.

The Journal of Physical Chemistry. A
|June 7, 2024
PubMed
Summary
This summary is machine-generated.

Higher-order split operators (HOSOs) proved inefficient for tetratomic reactions. A novel 2G1 operator significantly improves efficiency and accuracy in calculating these complex chemical reactions using the quantum wave packet method.

More Related Videos

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
08:22

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

6.9K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.4K

Related Experiment Videos

Last Updated: Jun 24, 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

8.2K
Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
08:22

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

6.9K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.4K

Area of Science:

  • Chemical Physics
  • Quantum Mechanics
  • Computational Chemistry

Background:

  • Calculating tetratomic reactive scattering processes is computationally demanding.
  • Existing higher-order split operators (HOSOs) show limited efficiency for tetratomic systems.

Purpose of the Study:

  • To evaluate the efficiency of HOSOs for tetratomic reactive scattering.
  • To develop an improved HOSO method for accurate tetratomic reaction calculations.

Main Methods:

  • Time-dependent quantum wave packet method.
  • Application of various HOSOs in hyperspherical coordinates.
  • Development and testing of a new HOSO with force gradient (2G1).

Main Results:

  • Standard HOSOs are inefficient for tetratomic reactions.
  • The proposed 2G1 operator demonstrates high efficiency and accuracy.
  • The 2G1 method successfully calculated reaction and inelastic probabilities for H2 + OH, HF + OH, and H2 + OH+.

Conclusions:

  • The 2G1 operator offers a significant advancement for tetratomic reaction calculations.
  • This method provides an efficient and accurate approach for studying complex chemical dynamics.
  • The 2G1 propagator is recommended for general tetratomic reaction computations.