Generalized valence bond wavefunctions for the low lying states of methylene

P. J. Hay; W. J. Hunt; W. A. Goddard

doi:10.1016/0009-2614(72)80035-6

Generalized valence bond wavefunctions for the low lying states of methylene

P. J. Hay
, W. J. Hunt
, W. A. Goddard

California Institute of Technology

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

Résumé

Generalized valence bond (GVB) calculations are reported for the ³B₁, ¹A₁, and ¹B₁ states of the CH₂ molecule. The GVB method is discussed and compared with other multi-configuration and separated pair methods. The lowest singlet state (¹A₁) is found to lie 0.50 eV about the lowest triplet state (³B₁) and the ¹B₁-¹A₁ separation is found to be 1.40 eV.

langue originale	Anglais
Pages (de - à)	30-35
Nombre de pages	6
journal	Chemical Physics Letters
Volume	13
Numéro de publication	1
Les DOIs	https://doi.org/10.1016/0009-2614(72)80035-6
état	Publié - 1 févr. 1972
Modification externe	Oui

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10.1016/0009-2614(72)80035-6

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title = "Generalized valence bond wavefunctions for the low lying states of methylene",

abstract = "Generalized valence bond (GVB) calculations are reported for the 3B1, 1A1, and 1B1 states of the CH2 molecule. The GVB method is discussed and compared with other multi-configuration and separated pair methods. The lowest singlet state (1A1) is found to lie 0.50 eV about the lowest triplet state (3B1) and the 1B1-1A1 separation is found to be 1.40 eV.",

author = "Hay, \{P. J.\} and Hunt, \{W. J.\} and Goddard, \{W. A.\}",

year = "1972",

month = feb,

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T1 - Generalized valence bond wavefunctions for the low lying states of methylene

AU - Hay, P. J.

AU - Hunt, W. J.

AU - Goddard, W. A.

PY - 1972/2/1

Y1 - 1972/2/1

N2 - Generalized valence bond (GVB) calculations are reported for the 3B1, 1A1, and 1B1 states of the CH2 molecule. The GVB method is discussed and compared with other multi-configuration and separated pair methods. The lowest singlet state (1A1) is found to lie 0.50 eV about the lowest triplet state (3B1) and the 1B1-1A1 separation is found to be 1.40 eV.

AB - Generalized valence bond (GVB) calculations are reported for the 3B1, 1A1, and 1B1 states of the CH2 molecule. The GVB method is discussed and compared with other multi-configuration and separated pair methods. The lowest singlet state (1A1) is found to lie 0.50 eV about the lowest triplet state (3B1) and the 1B1-1A1 separation is found to be 1.40 eV.

U2 - 10.1016/0009-2614(72)80035-6

DO - 10.1016/0009-2614(72)80035-6

M3 - Article

AN - SCOPUS:0042342556

SN - 0009-2614

VL - 13

SP - 30

EP - 35

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

Generalized valence bond wavefunctions for the low lying states of methylene

Résumé

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