Two-Dimensional Penning Ionization Electron Spectroscopy of NNO, HCNO, and HNNN

Electronic Structure and the Interaction Potential with He*(23S) Metastable and Li(22S) Ground State Atoms

T. Pasinszki, Naoki Kishimoto, Koichi Ohno

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Abstract

The electronic structure and Penning ionization of NNO, HCNO, and HNNN upon collision with He*(23S) metastable atoms were studied using He I photoelectron and two-dimensional Penning ionization electron spectroscopies (2D-PIES). From the peak shifts in PIES and collision energy dependence of partial Penning ionization cross sections, the interaction potentials between molecules and He*(23S) atoms were deduced. In the studied collision energy range, the interaction potential was found to be attractive around the nitrile oxide (-CNO) and azide (-NNN) groups, but no characteristic interaction was observed between NNO and He*(23S). Ab initio calculations on the similar interacting systems M-Li(22S) (where M = NNO, HCNO, and HNNN) at the CCSD/6-311++G** level revealed fine details of the anisotropy of the interaction potentials and were in good agreement with experimental results. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HCNOLi and HNNNLi were calculated at the QCISD/6-311++G** level.

Original languageEnglish
Pages (from-to)6746-6756
Number of pages11
JournalJournal of Physical Chemistry A
Volume103
Issue number34
Publication statusPublished - 1999

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Electron spectroscopy
Ground state
Ionization
Electronic structure
electron spectroscopy
electronic structure
ionization
Atoms
ground state
collisions
atoms
Nitriles
Azides
interactions
Photoelectrons
Oxides
metastable atoms
nitriles
ionization cross sections
Anisotropy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Two-Dimensional Penning Ionization Electron Spectroscopy of NNO, HCNO, and HNNN: Electronic Structure and the Interaction Potential with He*(23S) Metastable and Li(22S) Ground State Atoms",
abstract = "The electronic structure and Penning ionization of NNO, HCNO, and HNNN upon collision with He*(23S) metastable atoms were studied using He I photoelectron and two-dimensional Penning ionization electron spectroscopies (2D-PIES). From the peak shifts in PIES and collision energy dependence of partial Penning ionization cross sections, the interaction potentials between molecules and He*(23S) atoms were deduced. In the studied collision energy range, the interaction potential was found to be attractive around the nitrile oxide (-CNO) and azide (-NNN) groups, but no characteristic interaction was observed between NNO and He*(23S). Ab initio calculations on the similar interacting systems M-Li(22S) (where M = NNO, HCNO, and HNNN) at the CCSD/6-311++G** level revealed fine details of the anisotropy of the interaction potentials and were in good agreement with experimental results. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HCNOLi and HNNNLi were calculated at the QCISD/6-311++G** level.",
author = "T. Pasinszki and Naoki Kishimoto and Koichi Ohno",
year = "1999",
language = "English",
volume = "103",
pages = "6746--6756",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "34",

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TY - JOUR

T1 - Two-Dimensional Penning Ionization Electron Spectroscopy of NNO, HCNO, and HNNN

T2 - Electronic Structure and the Interaction Potential with He*(23S) Metastable and Li(22S) Ground State Atoms

AU - Pasinszki, T.

AU - Kishimoto, Naoki

AU - Ohno, Koichi

PY - 1999

Y1 - 1999

N2 - The electronic structure and Penning ionization of NNO, HCNO, and HNNN upon collision with He*(23S) metastable atoms were studied using He I photoelectron and two-dimensional Penning ionization electron spectroscopies (2D-PIES). From the peak shifts in PIES and collision energy dependence of partial Penning ionization cross sections, the interaction potentials between molecules and He*(23S) atoms were deduced. In the studied collision energy range, the interaction potential was found to be attractive around the nitrile oxide (-CNO) and azide (-NNN) groups, but no characteristic interaction was observed between NNO and He*(23S). Ab initio calculations on the similar interacting systems M-Li(22S) (where M = NNO, HCNO, and HNNN) at the CCSD/6-311++G** level revealed fine details of the anisotropy of the interaction potentials and were in good agreement with experimental results. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HCNOLi and HNNNLi were calculated at the QCISD/6-311++G** level.

AB - The electronic structure and Penning ionization of NNO, HCNO, and HNNN upon collision with He*(23S) metastable atoms were studied using He I photoelectron and two-dimensional Penning ionization electron spectroscopies (2D-PIES). From the peak shifts in PIES and collision energy dependence of partial Penning ionization cross sections, the interaction potentials between molecules and He*(23S) atoms were deduced. In the studied collision energy range, the interaction potential was found to be attractive around the nitrile oxide (-CNO) and azide (-NNN) groups, but no characteristic interaction was observed between NNO and He*(23S). Ab initio calculations on the similar interacting systems M-Li(22S) (where M = NNO, HCNO, and HNNN) at the CCSD/6-311++G** level revealed fine details of the anisotropy of the interaction potentials and were in good agreement with experimental results. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HCNOLi and HNNNLi were calculated at the QCISD/6-311++G** level.

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