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Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr
Qiao, ZM; Sun, ST; Sun, Q; Zhao, JC; Wang, DX
2003-10-08
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume119Issue:14Pages:7111-7114
AbstractPure BrOBr and HOBr were synthesized in vacuum by heterogeneous reactions of the dried bromine vapor and Br-2/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)(6b(1)(39)) and the SHOMO(13b(2)(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(')(22)) and the SHOMO(16a(')(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. (C) 2003 American Institute of Physics.
DOI10.1063/1.1607310
Indexed BySCI
Language英语
WOS IDWOS:000185575700016
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80448
Collection中国科学院化学研究所
Corresponding AuthorWang, DX
Affiliation1.Chinese Acad Sci, Ctr Mol Sci, Inst Chem, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Qiao, ZM,Sun, ST,Sun, Q,et al. Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr[J]. JOURNAL OF CHEMICAL PHYSICS,2003,119(14):7111-7114.
APA Qiao, ZM,Sun, ST,Sun, Q,Zhao, JC,&Wang, DX.(2003).Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr.JOURNAL OF CHEMICAL PHYSICS,119(14),7111-7114.
MLA Qiao, ZM,et al."Vacuum synthesis and determination of the ionization energies of different molecular orbitals for BrOBr and HOBr".JOURNAL OF CHEMICAL PHYSICS 119.14(2003):7111-7114.
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