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Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum

By Edmond P.F. Lee, John M. Dyke, Daniel K.W. Mok and Foo-tim Chau

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 (SbO) 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 SbO is determined to be the 1A1 state, with the ã 3B1 state, calculated to be ~48 kcal mole?1 (2.1 eV) higher in energy. Further calculations were performed on the 2A1, Ã 2B2, and 2A2 states of SbO2 with the aim to simulating the photodetachment spectrum of SbO. Potential energy functions (PEFs) of the 1A1 state of SbO and the 2A1, Ã 2B2, and 2A2 states of SbO2 were 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 1A1 state of SbO and the 2A1, Ã 2B2, and 2A2 states of SbO2, which were then used to simulate the photodetachment spectrum of SbO, which is yet to be recorded experimentally

Topics: QD, QC
Year: 2007
OAI identifier: oai:eprints.soton.ac.uk:54331
Provided by: e-Prints Soton

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Citations

  1. 479 2001. 24See EPAPS Document No. E-JCPSA6-127-302732 for the potential energy functions PEFs of the X ˜
  2. Contact Karen Schuchardt for further information.
  3. Schütz et al., MOLPRO is a package of ab initio programs.
  4. (2007). to 152.78.208.72. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/copyright.jsp

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