On the origin of energy barriers in the excited states of He2

S. L. Guberman; W. A. Goddard

doi:10.1016/0009-2614(72)80240-9

On the origin of energy barriers in the excited states of He₂

S. L. Guberman
, W. A. Goddard

California Institute of Technology

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

Résumé

The A ¹Σ⁺_u and C ¹Σ⁺_g states of He₂ have been examined using self-consistent (spatially projected) generalized valence bond (GVB) wavefunctions. We find both states to have humps (0.06 and 0.22 eV, respectively) at large R (3.1 Å and 2.1 Å, respectively). The repulsive nature of these states at large R results from non-bonding interactions between the singlet pairs of orbitals located on different centers. For R smaller than the size of the excited He orbital (2s or 2p), the state becomes attractive if the symmetry is such that the wavefunction can build in attractive He⁺₂(²Σ⁺_u) character.

langue originale	Anglais
Pages (de - à)	460-465
Nombre de pages	6
journal	Chemical Physics Letters
Volume	14
Numéro de publication	4
Les DOIs	https://doi.org/10.1016/0009-2614(72)80240-9
état	Publié - 15 juin 1972
Modification externe	Oui

Accès au document

10.1016/0009-2614(72)80240-9

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title = "On the origin of energy barriers in the excited states of He2",

abstract = "The A 1Σ+u and C 1Σ+g states of He2 have been examined using self-consistent (spatially projected) generalized valence bond (GVB) wavefunctions. We find both states to have humps (0.06 and 0.22 eV, respectively) at large R (3.1 {\AA} and 2.1 {\AA}, respectively). The repulsive nature of these states at large R results from non-bonding interactions between the singlet pairs of orbitals located on different centers. For R smaller than the size of the excited He orbital (2s or 2p), the state becomes attractive if the symmetry is such that the wavefunction can build in attractive He+2(2Σ+u) character.",

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T1 - On the origin of energy barriers in the excited states of He2

AU - Guberman, S. L.

AU - Goddard, W. A.

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Y1 - 1972/6/15

N2 - The A 1Σ+u and C 1Σ+g states of He2 have been examined using self-consistent (spatially projected) generalized valence bond (GVB) wavefunctions. We find both states to have humps (0.06 and 0.22 eV, respectively) at large R (3.1 Å and 2.1 Å, respectively). The repulsive nature of these states at large R results from non-bonding interactions between the singlet pairs of orbitals located on different centers. For R smaller than the size of the excited He orbital (2s or 2p), the state becomes attractive if the symmetry is such that the wavefunction can build in attractive He+2(2Σ+u) character.

AB - The A 1Σ+u and C 1Σ+g states of He2 have been examined using self-consistent (spatially projected) generalized valence bond (GVB) wavefunctions. We find both states to have humps (0.06 and 0.22 eV, respectively) at large R (3.1 Å and 2.1 Å, respectively). The repulsive nature of these states at large R results from non-bonding interactions between the singlet pairs of orbitals located on different centers. For R smaller than the size of the excited He orbital (2s or 2p), the state becomes attractive if the symmetry is such that the wavefunction can build in attractive He+2(2Σ+u) character.

UR - https://www.scopus.com/pages/publications/0043128089

U2 - 10.1016/0009-2614(72)80240-9

DO - 10.1016/0009-2614(72)80240-9

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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