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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
Electronic Structure of Atoms02:28

Electronic Structure of Atoms


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 numbers:  n, l, ml, and...

You might also read

Related Articles

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

Sort by
Same author

Stability constants of lanthanide-nitrate complexes in aqueous solutions: a theoretical study.

Physical chemistry chemical physics : PCCP·2026
Same author

Single-reference coupled-cluster theory based on the multi-purpose cluster operator.

The Journal of chemical physics·2026
Same author

The Newton-X platform for mixed quantum-classical dynamics.

Physical chemistry chemical physics : PCCP·2026
Same author

Fermionic mean-field dynamics for spin systems beyond free fermions.

The Journal of chemical physics·2026
Same author

Atom-specific vibrational analysis reveals labile bonds in linear and branched PFOA molecules.

The Journal of chemical physics·2026
Same author

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: May 16, 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

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.

Jiří Brabec1, Kiran Bhaskaran-Nair, Niranjan Govind

  • 1J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic.

The Journal of Chemical Physics
|November 14, 2012
PubMed
Summary

State-specific multireference coupled-cluster (SS-MRCC) methods accurately describe core-level excited states. These methods, even using basic Hartree-Fock orbitals, match high-level equation-of-motion coupled cluster (EOMCC) accuracy.

More Related Videos

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

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Related Experiment Videos

Last Updated: May 16, 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

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

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Multireference coupled-cluster (MRCC) methods are essential for modeling complex electron correlation.
  • Defining appropriate model spaces is key to the success of MRCC formulations.
  • Describing core-level excited states presents a significant challenge in electronic structure theory.

Purpose of the Study:

  • To investigate the efficacy of iterative state-specific MRCC (SS-MRCC) methods for core-level excited states.
  • To assess the performance of SS-MRCC using Hartree-Fock orbitals.
  • To compare SS-MRCC accuracy with established high-level computational methods.

Main Methods:

  • Implementation of iterative state-specific multireference coupled-cluster (SS-MRCC) methods.
  • Utilizing defined model spaces within the SS-MRCC framework.
  • Employing Hartree-Fock orbitals as a basis set.

Main Results:

  • SS-MRCC methods successfully describe core-level excited states.
  • The accuracy of SS-MRCC is maintained even with Hartree-Fock orbitals.
  • SS-MRCC models with single and double excitations show comparable accuracy to high-level EOMCC.

Conclusions:

  • State-specific MRCC is a viable and accurate approach for core-level excited states.
  • The method's robustness allows for the use of simpler orbital bases.
  • SS-MRCC offers a competitive alternative to traditional high-level correlated methods.