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

Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

1.3K
In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
1.3K
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

9.0K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
9.0K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.1K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.1K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.0K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.0K
First Law: Particles in Two-dimensional Equilibrium01:18

First Law: Particles in Two-dimensional Equilibrium

5.1K
Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about...
5.1K
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

Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical, Carbonyl Oxide, and Sulfur Trioxide Catalyzed by Water.

The journal of physical chemistry. A·2026
Same author

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes.

Journal of the American Chemical Society·2026
Same author

Reinventing Density Functional Theory with Machine Learning on Integral Features.

Journal of chemical theory and computation·2026
Same author

Mg<sup>2+</sup> Catalyzes Nonenzymatic RNA Primer Extension through a Concerted Outer-Sphere Mechanism.

Journal of the American Chemical Society·2026
Same author

PpF: a density functional fine-tuned for noncovalent interactions of protein and peptide residues.

Chemical science·2026
Same author

Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension.

Journal of chemical theory and computation·2026
Same journal

Modeling the Clustering of Fumaric/Maleic Acid with Water and Na<sup>+</sup>, Cl<sup>-</sup> Ions.

The journal of physical chemistry. A·2026
Same journal

Determining Binding Energies of Key Fluorinated Refrigerants 1,1,1,2-Tetrafluoroethane, 2,3,3,3-Tetrafluoropropene, and 3,3,3-Trifluoropropene.

The journal of physical chemistry. A·2026
Same journal

Kinetic and Mechanistic Insights into H-Abstraction and Subsequent Isomerization and Decomposition of Monoglyme and Key Combustion Intermediates.

The journal of physical chemistry. A·2026
Same journal

First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis(<i>p</i>-aminophenyl)porphyrin (TAPP).

The journal of physical chemistry. A·2026
Same journal

Exploring the Reactivity of the CH Radical toward Nitrous Oxide in the Context of the Interstellar Medium.

The journal of physical chemistry. A·2026
Same journal

Infrared Photodissociation Spectroscopy of Benzene-V<sup>+</sup>(CO)<sub>n</sub> "Piano Stool" Cations.

The journal of physical chemistry. A·2026
See all related articles

Related Experiment Video

Updated: Jul 2, 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

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory.

Paul B Calio1, Matthew R Hermes1, Jie J Bao2

  • 1Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637-1403, United States.

The Journal of Physical Chemistry. A
|February 26, 2024
PubMed
Summary
This summary is machine-generated.

Compressed multistate pair-density functional theory (CMS-PDFT) enables accurate calculations of conical intersections. This study develops interstate coupling vectors for CMS-PDFT, successfully optimizing minimum-energy conical intersections for common molecules.

More Related Videos

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.3K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.6K

Related Experiment Videos

Last Updated: Jul 2, 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
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.3K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.6K

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Conical intersections are crucial for understanding photochemical reactions.
  • Accurately describing coupled potential energy surfaces (PESs) near conical intersections is computationally challenging.
  • Multistate multiconfiguration pair-density functional theory (CMS-PDFT) offers a promising approach.

Purpose of the Study:

  • To develop interstate coupling vectors (ISCs) for CMS-PDFT.
  • To implement ISCs within the OpenMolcas and PySCF/mrh electronic structure packages.
  • To utilize CMS-PDFT with ISCs for calculating minimum-energy conical intersections (MECIs).

Main Methods:

  • Development and implementation of interstate coupling vectors (ISCs) for CMS-PDFT.
  • Application of the projected constrained optimization method in OpenMolcas.
  • Optimization of S1/S0 MECIs for ethylene, butadiene, and benzene.

Main Results:

  • CMS-PDFT with ISCs provides smooth potential energy surfaces (PESs) near MECIs.
  • Optimized MECIs for ethylene, butadiene, and benzene were obtained.
  • CMS-PDFT results show good agreement with the more computationally intensive XMS-CASPT2 method.

Conclusions:

  • The developed ISCs for CMS-PDFT are effective for calculating MECIs.
  • CMS-PDFT offers a computationally efficient and accurate method for studying conical intersections.
  • This work facilitates further investigations into photochemical processes involving conical intersections.