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

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

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 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.

Original language	English
Pages (from-to)	460-465
Number of pages	6
Journal	Chemical Physics Letters
Volume	14
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(72)80240-9
Publication status	Published - 15 Jun 1972
Externally published	Yes

Access to Document

10.1016/0009-2614(72)80240-9

Cite this

@article{272e1e4bfc654e858474f23a10df2909,

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.",

author = "Guberman, \{S. L.\} and Goddard, \{W. A.\}",

year = "1972",

month = jun,

day = "15",

doi = "10.1016/0009-2614(72)80240-9",

language = "English",

volume = "14",

pages = "460--465",

journal = "Chemical Physics Letters",

issn = "0009-2614",

number = "4",

}

TY - JOUR

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

AU - Guberman, S. L.

AU - Goddard, W. A.

PY - 1972/6/15

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

M3 - Article

AN - SCOPUS:0043128089

SN - 0009-2614

VL - 14

SP - 460

EP - 465

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this