Correct interpretation of Hund's multiplicity rule for atoms and molecules

Kenta Hongo; Takayuki Oyamada; Youhei Maruyama; Yoshiyuki Kawazoe; Hiroshi Yasuhara

doi:10.1016/j.jmmm.2006.10.894

Correct interpretation of Hund's multiplicity rule for atoms and molecules

Kenta Hongo, Takayuki Oyamada, Youhei Maruyama, Yoshiyuki Kawazoe, Hiroshi Yasuhara

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

A diffusion Monte Carlo study of the second and third row atoms (C, N, O, Si, P, and S) is performed to give the correct interpretation of Hund's multiplicity rule. The stability of the highest spin-multiplicity state relative to the next highest spin-multiplicity state for 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. By means of complete active space SCF, we have also ascertained that the same interpretation applies to the methylene molecule CH₂.

Original language	English
Pages (from-to)	e560-e562
Journal	Journal of Magnetism and Magnetic Materials
Volume	310
Issue number	2 SUPPL. PART 2
DOIs	https://doi.org/10.1016/j.jmmm.2006.10.894
Publication status	Published - 2007 Mar 1

Keywords

Diffusion Monte Carlo
Electron correlation
Hund's multiplicity rule

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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abstract = "A diffusion Monte Carlo study of the second and third row atoms (C, N, O, Si, P, and S) is performed to give the correct interpretation of Hund's multiplicity rule. The stability of the highest spin-multiplicity state relative to the next highest spin-multiplicity state for 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. By means of complete active space SCF, we have also ascertained that the same interpretation applies to the methylene molecule CH2.",

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T1 - Correct interpretation of Hund's multiplicity rule for atoms and molecules

AU - Hongo, Kenta

AU - Oyamada, Takayuki

AU - Maruyama, Youhei

AU - Kawazoe, Yoshiyuki

AU - Yasuhara, Hiroshi

PY - 2007/3/1

Y1 - 2007/3/1

N2 - A diffusion Monte Carlo study of the second and third row atoms (C, N, O, Si, P, and S) is performed to give the correct interpretation of Hund's multiplicity rule. The stability of the highest spin-multiplicity state relative to the next highest spin-multiplicity state for 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. By means of complete active space SCF, we have also ascertained that the same interpretation applies to the methylene molecule CH2.

AB - A diffusion Monte Carlo study of the second and third row atoms (C, N, O, Si, P, and S) is performed to give the correct interpretation of Hund's multiplicity rule. The stability of the highest spin-multiplicity state relative to the next highest spin-multiplicity state for 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. By means of complete active space SCF, we have also ascertained that the same interpretation applies to the methylene molecule CH2.

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KW - Electron correlation

KW - Hund's multiplicity rule

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