The X̃2B1,2B2,2A1, and2A2states of oxygen difluoride cation (F2O+): High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F2O

De Chao Wang; Foo Tim Chau; Kam Wah Mok; Edmond P.F. Lee; Levi Beeching; J. Steven Ogden; John M. Dyke

doi:10.1063/1.1373690

The X̃²B₁,²B₂,²A₁, and²A₂states of oxygen difluoride cation (F₂O⁺): High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F₂O

De Chao Wang, Foo Tim Chau, Kam Wah Mok, Edmond P.F. Lee, Levi Beeching, J. Steven Ogden, John M. Dyke

Research output: Journal article publication › Journal article › Academic research › peer-review

17 Citations (Scopus)

Abstract

The ultraviolet photoelectron spectrum of oxygen difluoride cation was studied and new vibrational structure in the second and third bands were observed. Molecular orbital calculations were used to compute the potential energy functions. The order of the low-lying cationic states of oxygen difluoride were established using the computed ionization energies.

Original language	English
Pages (from-to)	10682-10694
Number of pages	13
Journal	Journal of Chemical Physics
Volume	114
Issue number	24
DOIs	https://doi.org/10.1063/1.1373690
Publication status	Published - 22 Jun 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1373690

http://hdl.handle.net/10397/5099

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title = "The {\~X}2B1,2B2,2A1, and2A2states of oxygen difluoride cation (F2O+): High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F2O",

abstract = "The ultraviolet photoelectron spectrum of oxygen difluoride cation was studied and new vibrational structure in the second and third bands were observed. Molecular orbital calculations were used to compute the potential energy functions. The order of the low-lying cationic states of oxygen difluoride were established using the computed ionization energies.",

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The X̃²B₁,²B₂,²A₁, and²A₂states of oxygen difluoride cation (F₂O⁺): High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F₂O. / Wang, De Chao; Chau, Foo Tim; Mok, Kam Wah et al.
In: Journal of Chemical Physics, Vol. 114, No. 24, 22.06.2001, p. 10682-10694.

Research output: Journal article publication › Journal article › Academic research › peer-review

TY - JOUR

T1 - The X̃2B1,2B2,2A1, and2A2states of oxygen difluoride cation (F2O+): High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F2O

AU - Wang, De Chao

AU - Chau, Foo Tim

AU - Mok, Kam Wah

AU - Lee, Edmond P.F.

AU - Beeching, Levi

AU - Ogden, J. Steven

AU - Dyke, John M.

PY - 2001/6/22

Y1 - 2001/6/22

N2 - The ultraviolet photoelectron spectrum of oxygen difluoride cation was studied and new vibrational structure in the second and third bands were observed. Molecular orbital calculations were used to compute the potential energy functions. The order of the low-lying cationic states of oxygen difluoride were established using the computed ionization energies.

AB - The ultraviolet photoelectron spectrum of oxygen difluoride cation was studied and new vibrational structure in the second and third bands were observed. Molecular orbital calculations were used to compute the potential energy functions. The order of the low-lying cationic states of oxygen difluoride were established using the computed ionization energies.

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U2 - 10.1063/1.1373690

DO - 10.1063/1.1373690

M3 - Journal article

SN - 0021-9606

VL - 114

SP - 10682

EP - 10694

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -

The X̃²B₁,²B₂,²A₁, and²A₂states of oxygen difluoride cation (F₂O⁺): High-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F₂O

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