An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

Edmond P F Lee; John M. Dyke; Foo tim Chau; Wan Ki Chow; Kam Wah Mok

doi:10.1016/j.cplett.2006.08.063

An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

Edmond P F Lee, John M. Dyke, Foo tim Chau, Wan Ki Chow, Kam Wah Mok

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

3 Citations (Scopus)

Abstract

RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear over(X, ∼)1Σg+state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2give the lowest quartet state, an over(a, ̃)4A1state, with a Teof 53.7 kcal mol-1(2.33 eV). Reliable ionization energies to the over(a, ̃)3B2and over(b, ̃)3A2states of SbO2+and vertical excitation energies from the over(X, ∼)2A1state of SbO2to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2.

Original language	English
Pages (from-to)	365-370
Number of pages	6
Journal	Chemical Physics Letters
Volume	429
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.08.063
Publication status	Published - 5 Oct 2006

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces
Condensed Matter Physics

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10.1016/j.cplett.2006.08.063

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title = "An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2",

abstract = "RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear over(X, ∼)1Σg+state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2give the lowest quartet state, an over(a,{\~ })4A1state, with a Teof 53.7 kcal mol-1(2.33 eV). Reliable ionization energies to the over(a,{\~ })3B2and over(b,{\~ })3A2states of SbO2+and vertical excitation energies from the over(X, ∼)2A1state of SbO2to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2.",

author = "Lee, {Edmond P F} and Dyke, {John M.} and Chau, {Foo tim} and Chow, {Wan Ki} and Mok, {Kam Wah}",

year = "2006",

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T1 - An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

AU - Lee, Edmond P F

AU - Dyke, John M.

AU - Chau, Foo tim

AU - Chow, Wan Ki

AU - Mok, Kam Wah

PY - 2006/10/5

Y1 - 2006/10/5

N2 - RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear over(X, ∼)1Σg+state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2give the lowest quartet state, an over(a, ̃)4A1state, with a Teof 53.7 kcal mol-1(2.33 eV). Reliable ionization energies to the over(a, ̃)3B2and over(b, ̃)3A2states of SbO2+and vertical excitation energies from the over(X, ∼)2A1state of SbO2to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2.

AB - RCCSD(T) calculations on low-lying singlet and triplet states of SbO2+, employing basis sets of up to aug-cc-pV5Z quality, give a linear over(X, ∼)1Σg+state with computed adiabatic and vertical ionization energies of 10.11 and 10.65 eV, respectively. CASSCF/MRCI calculations on low-lying quartet states of SbO2give the lowest quartet state, an over(a, ̃)4A1state, with a Teof 53.7 kcal mol-1(2.33 eV). Reliable ionization energies to the over(a, ̃)3B2and over(b, ̃)3A2states of SbO2+and vertical excitation energies from the over(X, ∼)2A1state of SbO2to low-lying doublet and quartet states have also been computed to assist future spectroscopic identification of SbO2.

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U2 - 10.1016/j.cplett.2006.08.063

DO - 10.1016/j.cplett.2006.08.063

M3 - Journal article

SN - 0009-2614

VL - 429

SP - 365

EP - 370

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

Abstract

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