Penning ionization electron spectroscopic and Ab Initio study of the interaction and ionization of HNCO and HNCS 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 ionization of HNCO and HNCS were studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies. From experimental data the anisotropy of the interaction between molecules (M) and He*(23S) atoms were deduced. The interaction potential for the similarly interacting M-Li(22S) system was obtained from ab initio calculations at the CCSD(fc)/6-311++G** level. Experimental and calculated results showed that the interaction potential was attractive in the π orbital region of molecules and in the terminal oxygen lone electron pair region of HNCO, and the interaction was repulsive around the hydrogen atom. From the anomalies in the experimental results and from theoretical calculations, the breakdown of the MO picture for ionization of HNCS in the 15-20 eV region was concluded. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HNCOLi and HNCSLi were calculated at the QCISD(fc)/6-311++G** level.

Original languageEnglish
Pages (from-to)9195-9203
Number of pages9
JournalJournal of Physical Chemistry A
Volume103
Issue number46
Publication statusPublished - Nov 18 1999

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Ground state
Ionization
ionization
Atoms
Molecules
ground state
Electrons
Photoelectron spectroscopy
Electronic structure
atoms
Hydrogen
Anisotropy
Gases
interactions
Oxygen
molecules
hydrogen atoms
breakdown
photoelectron spectroscopy
anomalies

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Penning ionization electron spectroscopic and Ab Initio study of the interaction and ionization of HNCO and HNCS with He*(23S) metastable and Li(22S) ground state atoms",
abstract = "The electronic structure and ionization of HNCO and HNCS were studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies. From experimental data the anisotropy of the interaction between molecules (M) and He*(23S) atoms were deduced. The interaction potential for the similarly interacting M-Li(22S) system was obtained from ab initio calculations at the CCSD(fc)/6-311++G** level. Experimental and calculated results showed that the interaction potential was attractive in the π orbital region of molecules and in the terminal oxygen lone electron pair region of HNCO, and the interaction was repulsive around the hydrogen atom. From the anomalies in the experimental results and from theoretical calculations, the breakdown of the MO picture for ionization of HNCS in the 15-20 eV region was concluded. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HNCOLi and HNCSLi were calculated at the QCISD(fc)/6-311++G** level.",
author = "T. Pasinszki and Naoki Kishimoto and Koichi Ohno",
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T1 - Penning ionization electron spectroscopic and Ab Initio study of the interaction and ionization of HNCO and HNCS with He*(23S) metastable and Li(22S) ground state atoms

AU - Pasinszki, T.

AU - Kishimoto, Naoki

AU - Ohno, Koichi

PY - 1999/11/18

Y1 - 1999/11/18

N2 - The electronic structure and ionization of HNCO and HNCS were studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies. From experimental data the anisotropy of the interaction between molecules (M) and He*(23S) atoms were deduced. The interaction potential for the similarly interacting M-Li(22S) system was obtained from ab initio calculations at the CCSD(fc)/6-311++G** level. Experimental and calculated results showed that the interaction potential was attractive in the π orbital region of molecules and in the terminal oxygen lone electron pair region of HNCO, and the interaction was repulsive around the hydrogen atom. From the anomalies in the experimental results and from theoretical calculations, the breakdown of the MO picture for ionization of HNCS in the 15-20 eV region was concluded. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HNCOLi and HNCSLi were calculated at the QCISD(fc)/6-311++G** level.

AB - The electronic structure and ionization of HNCO and HNCS were studied in the gas phase by two-dimensional Penning and He I photoelectron spectroscopies. From experimental data the anisotropy of the interaction between molecules (M) and He*(23S) atoms were deduced. The interaction potential for the similarly interacting M-Li(22S) system was obtained from ab initio calculations at the CCSD(fc)/6-311++G** level. Experimental and calculated results showed that the interaction potential was attractive in the π orbital region of molecules and in the terminal oxygen lone electron pair region of HNCO, and the interaction was repulsive around the hydrogen atom. From the anomalies in the experimental results and from theoretical calculations, the breakdown of the MO picture for ionization of HNCS in the 15-20 eV region was concluded. The spectroscopic investigations predicted the existence of thermodynamically stable MLi radicals, and the structure and stability of HNCOLi and HNCSLi were calculated at the QCISD(fc)/6-311++G** level.

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