On the electronic structure of Si3O2 and its anion

Michel Dupuis, John B. Nicholas

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In a previous study (Wang, L. S., Nicholas, J. B., Dupuis, M., Wu, H., and Colson, S. D., 1997, Phys. Rev. Lett., 78, 4450) of small silicon oxide clusters with stochiometry Si3Oy (y = 1-6), it was found that the molecule Si3O2 and its anion required special theoretical attention This is due to a particular electronic structure feature of the neutral cluster: the s,p hybrid atomic orbitals of the two bonded silicon atoms give rise to a low lying empty π molecular orbital. As a result the ground state of Si3O2 has a triplet spin, and a state of singlet spin is a low lying excited electronic state at about 0.5 eV above the triplet state. Ab initio molecular orbital calculations show that photoelectron detachment proceeds from the 2B1 state of the anion to the 3B1 ground state of the neutral cluster. Detachment via the 1A1 state of the neutral cluster lies in the shoulder of the detachment via the triplet state.

Original languageEnglish
Pages (from-to)549-553
Number of pages5
JournalMolecular Physics
Volume96
Issue number4
Publication statusPublished - 1999

Fingerprint

Molecular orbitals
Silicon
Ground state
Electronic structure
Anions
detachment
electronic structure
anions
Orbital calculations
Silicon oxides
Electronic states
Photoelectrons
Oxides
atomic energy levels
molecular orbitals
Atoms
Molecules
ground state
shoulders
silicon oxides

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

On the electronic structure of Si3O2 and its anion. / Dupuis, Michel; Nicholas, John B.

In: Molecular Physics, Vol. 96, No. 4, 1999, p. 549-553.

Research output: Contribution to journalArticle

Dupuis, M & Nicholas, JB 1999, 'On the electronic structure of Si3O2 and its anion', Molecular Physics, vol. 96, no. 4, pp. 549-553.
Dupuis, Michel ; Nicholas, John B. / On the electronic structure of Si3O2 and its anion. In: Molecular Physics. 1999 ; Vol. 96, No. 4. pp. 549-553.
@article{0fc9366d28ef4b17b6c4a3e9190e2c08,
title = "On the electronic structure of Si3O2 and its anion",
abstract = "In a previous study (Wang, L. S., Nicholas, J. B., Dupuis, M., Wu, H., and Colson, S. D., 1997, Phys. Rev. Lett., 78, 4450) of small silicon oxide clusters with stochiometry Si3Oy (y = 1-6), it was found that the molecule Si3O2 and its anion required special theoretical attention This is due to a particular electronic structure feature of the neutral cluster: the s,p hybrid atomic orbitals of the two bonded silicon atoms give rise to a low lying empty π molecular orbital. As a result the ground state of Si3O2 has a triplet spin, and a state of singlet spin is a low lying excited electronic state at about 0.5 eV above the triplet state. Ab initio molecular orbital calculations show that photoelectron detachment proceeds from the 2B1 state of the anion to the 3B1 ground state of the neutral cluster. Detachment via the 1A1 state of the neutral cluster lies in the shoulder of the detachment via the triplet state.",
author = "Michel Dupuis and Nicholas, {John B.}",
year = "1999",
language = "English",
volume = "96",
pages = "549--553",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "4",

}

TY - JOUR

T1 - On the electronic structure of Si3O2 and its anion

AU - Dupuis, Michel

AU - Nicholas, John B.

PY - 1999

Y1 - 1999

N2 - In a previous study (Wang, L. S., Nicholas, J. B., Dupuis, M., Wu, H., and Colson, S. D., 1997, Phys. Rev. Lett., 78, 4450) of small silicon oxide clusters with stochiometry Si3Oy (y = 1-6), it was found that the molecule Si3O2 and its anion required special theoretical attention This is due to a particular electronic structure feature of the neutral cluster: the s,p hybrid atomic orbitals of the two bonded silicon atoms give rise to a low lying empty π molecular orbital. As a result the ground state of Si3O2 has a triplet spin, and a state of singlet spin is a low lying excited electronic state at about 0.5 eV above the triplet state. Ab initio molecular orbital calculations show that photoelectron detachment proceeds from the 2B1 state of the anion to the 3B1 ground state of the neutral cluster. Detachment via the 1A1 state of the neutral cluster lies in the shoulder of the detachment via the triplet state.

AB - In a previous study (Wang, L. S., Nicholas, J. B., Dupuis, M., Wu, H., and Colson, S. D., 1997, Phys. Rev. Lett., 78, 4450) of small silicon oxide clusters with stochiometry Si3Oy (y = 1-6), it was found that the molecule Si3O2 and its anion required special theoretical attention This is due to a particular electronic structure feature of the neutral cluster: the s,p hybrid atomic orbitals of the two bonded silicon atoms give rise to a low lying empty π molecular orbital. As a result the ground state of Si3O2 has a triplet spin, and a state of singlet spin is a low lying excited electronic state at about 0.5 eV above the triplet state. Ab initio molecular orbital calculations show that photoelectron detachment proceeds from the 2B1 state of the anion to the 3B1 ground state of the neutral cluster. Detachment via the 1A1 state of the neutral cluster lies in the shoulder of the detachment via the triplet state.

UR - http://www.scopus.com/inward/record.url?scp=0007076334&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0007076334&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0007076334

VL - 96

SP - 549

EP - 553

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 4

ER -