Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr

Qiao, Zhimin, Sun, Shutao, Sun, Qiao, Zhao, Jincai and Wang, Dianxun (2003) Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr. The Journal of Chemical Physics, 119 14: 7111-7114. doi:10.1063/1.1607310

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Author Qiao, Zhimin
Sun, Shutao
Sun, Qiao
Zhao, Jincai
Wang, Dianxun
Title Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr
Journal name The Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2003
Sub-type Article (original research)
DOI 10.1063/1.1607310
Open Access Status File (Publisher version)
Volume 119
Issue 14
Start page 7111
End page 7114
Total pages 4
Place of publication Lancaster, Pa.
Publisher American Institute of Physics
Language eng
Subject 03 Chemical Sciences
Abstract Pure BrOBr and HOBr were synthesized in vacuum by heterogeneous reactions of the dried bromine vapor and Br2/H2O mixture vapors (5:1) with HgO, respectively, and then characterized by He I photoelectron spectroscopy (PES) and augmented by ab initio GAUSSIAN 2 and the outer valence Green's functional calculations. The first PE band at 10.26 eV with vibrational spacing 550±60 cm–1 and the second PE band at 11.23 eV with vibrational spacing 240±60 cm–1 are, respectively, assigned as ionizations of the electrons of the highest occupied molecular orbital (HOMO)(6b1(39)) and the SHOMO(13b2(38)) orbitals of BrOBr. The first PE band at 10.73 eV with vibrational spacing 750±60 cm–1 and the second PE band at 11.56 eV with vibrational spacing 650±60 cm–1 are, respectively, assigned as ionizations of the electrons of the HOMO(6a[double-prime](22)) and the SHOMO(16a[prime](21)) orbitals of HOBr. The study does not only provide vacuum synthesis conditions for preparing pure BrOBr and HOBr, but also provide experimental PES results along with theoretical ionization energies of different molecular orbitals for BrOBr and HOBr.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Wed, 11 Feb 2009, 14:46:49 EST by Ms Lynette Adams on behalf of Aust Institute for Bioengineering & Nanotechnology