Related Experiment Video
Updated: Aug 7, 2026

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
Published on: January 30, 2018
The influence of correlation on the interpretation of Hund's multiplicity rule: A quantum Monte Carlo study
Takayuki Oyamada1, Kenta Hongo, Yoshiyuki Kawazoe
1Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan.
Abstract:
A systematic quantum Monte Carlo study of 2p atoms (C, N, O) and 3p atoms (Si, P, S) is performed to investigate the influence of correlation on the interpretation of Hund's multiplicity rule, which is an extension of our previous study of the carbon atom [J. Chem. Phys. 121, 7144 (2004)] to heavier atoms. The accuracy in the present study is significantly improved as compared with the previous study. A detailed analysis of the correlation contribution to individual energy components of the total energy is given beyond the self-consistent Hartree-Fock calculation. The stability of the highest spin-multiplicity state of all the atoms is ascribed to the greater electron-nucleus attraction energy that is gained at the cost of increasing the electron-electron repulsion energy as well as the kinetic energy. The present study demonstrates that correlation does not change the above conclusion due to the Hartree-Fock theory to support Boyd's less screening mechanism.
Related Concept Videos
2D NMR: Overview of Heteronuclear Correlation Techniques
The Aufbau Principle and Hund's Rule
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Correlation of Experimental Data
For example, a spherical particle moving through a viscous fluid experiences drag. Dimensional analysis shows that the drag force depends on the particle's diameter, velocity, and...