Intraatomic exchange and the violation of Hund's rule in twisted ethylene

Arthur F. Voter; Marvin M. Goodgame; William A. Goddard

doi:10.1016/0301-0104(85)80089-6

Intraatomic exchange and the violation of Hund's rule in twisted ethylene

Arthur F. Voter
, Marvin M. Goodgame
, William A. Goddard

California Institute of Technology

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

It is demonstrated that the reason the singlet state lies below the triplet state in twisted ethylene (in violation of Hund's rule) is because there remains a significant component of the antiferromagnetic coupling of two triplet methylenes optimal for the methylene-methylene separated limit. We find that this effect can be completely described using a simple generalized valence bond wavefunction.

langue originale	Anglais
Pages (de - à)	7-14
Nombre de pages	8
journal	Chemical Physics
Volume	98
Numéro de publication	1
Les DOIs	https://doi.org/10.1016/0301-0104(85)80089-6
état	Publié - 15 août 1985
Modification externe	Oui

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10.1016/0301-0104(85)80089-6

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title = "Intraatomic exchange and the violation of Hund's rule in twisted ethylene",

abstract = "It is demonstrated that the reason the singlet state lies below the triplet state in twisted ethylene (in violation of Hund's rule) is because there remains a significant component of the antiferromagnetic coupling of two triplet methylenes optimal for the methylene-methylene separated limit. We find that this effect can be completely described using a simple generalized valence bond wavefunction.",

author = "Voter, \{Arthur F.\} and Goodgame, \{Marvin M.\} and Goddard, \{William A.\}",

year = "1985",

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T1 - Intraatomic exchange and the violation of Hund's rule in twisted ethylene

AU - Voter, Arthur F.

AU - Goodgame, Marvin M.

AU - Goddard, William A.

PY - 1985/8/15

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N2 - It is demonstrated that the reason the singlet state lies below the triplet state in twisted ethylene (in violation of Hund's rule) is because there remains a significant component of the antiferromagnetic coupling of two triplet methylenes optimal for the methylene-methylene separated limit. We find that this effect can be completely described using a simple generalized valence bond wavefunction.

AB - It is demonstrated that the reason the singlet state lies below the triplet state in twisted ethylene (in violation of Hund's rule) is because there remains a significant component of the antiferromagnetic coupling of two triplet methylenes optimal for the methylene-methylene separated limit. We find that this effect can be completely described using a simple generalized valence bond wavefunction.

UR - https://www.scopus.com/pages/publications/0002894215

U2 - 10.1016/0301-0104(85)80089-6

DO - 10.1016/0301-0104(85)80089-6

M3 - Article

AN - SCOPUS:0002894215

SN - 0301-0104

VL - 98

SP - 7

EP - 14

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

Intraatomic exchange and the violation of Hund's rule in twisted ethylene

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