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Title: Ab initio calculations on low-lying electronic states of SbO₂‾ and Franck-Condon simulation of its photodetachment spectrum
Authors: Lee, Edmond P. F.
Dyke, John M.
Mok, Daniel K. W.
Chau, Foo-tim
Chow, Wan-ki
Subjects: Ab initio calculations
Antimony compounds
Configuration interactions
Electron detachment
Excited states
Franck-Condon factors
Ground states
Molecular configurations
Relativistic corrections
SCF calculations
Vibrational states
Wave functions
Issue Date: 7-Sep-2007
Publisher: American Institute of Physics
Citation: Journal of chemical physics, 7 Sept. 2007, v. 127, no. 9, 094306, p. 1-10.
Abstract: Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying singlet and triplet electronic states of the antimony dioxide anion (SbO₂‾) employing a variety of ab initio methods. Both large-core and small-core relativistic effective core potentials were used for Sb in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta (aug-cc-pV5Z) quality. The ground electronic state of SbO₂‾ is determined to be the X˜¹ A₁state, with the ã³B₁state, calculated to be ~48 kcal mole⁻¹ (2.1 eV) higher in energy. Further calculations were performed on the X˜²A₁,A˜²B₂, and B˜²A₂states of SbO₂with the aim to simulating the photodetachment spectrum of SbO₂‾. Potential energy functions (PEFs) of the X˜¹ A₁state of SbO₂‾ and the X˜²A₁, A˜²B₂, and B˜²A₂states of SbO₂were computed at the complete-active-space self-consistent-field multireference internally contracted configuration interaction level with basis sets of augmented correlation-consistent polarized valence quadruple-zeta quality. Anharmonic vibrational wave functions obtained from these PEFs were used to compute Franck-Condon factors between the X˜¹ A₁ state of SbO₂‾ and the X˜²A₁, A˜²B₂, and B˜²A₂state of SbO₂, which were then used to simulate the photodetachment spectrum of SbO₂‾), which is yet to be recorded experimentally.
Description: DOI: 10.1063/1.2768355
Rights: © 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in E. P. F. Lee et al., J. Chem. Phys. 127, 094306 (2007) and may be found at http://link.aip.org/link/?jcp/127/094306.
Type: Journal/Magazine Article
URI: http://hdl.handle.net/10397/5048
ISSN: 0021-9606 (print)  
1089-7690 (online)
Appears in Collections:ABCT Journal/Magazine Articles
BSE Journal/Magazine Articles

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