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

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

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.

Original language	English
Pages (from-to)	7-14
Number of pages	8
Journal	Chemical Physics
Volume	98
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(85)80089-6
Publication status	Published - 15 Aug 1985
Externally published	Yes

Access to Document

10.1016/0301-0104(85)80089-6

Cite this

@article{f27fd3eb86ff401d820406b5894c4e88,

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",

month = aug,

day = "15",

doi = "10.1016/0301-0104(85)80089-6",

language = "English",

volume = "98",

pages = "7--14",

journal = "Chemical Physics",

issn = "0301-0104",

number = "1",

}

TY - JOUR

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

Y1 - 1985/8/15

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this